Research chemical
(3R)-N-((1R)-1-((4-Chlorophenyl)methyl)-2-(4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl)-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CAS Number: 109439-42-1
Product details
Identity & specification
- Molecular formula
- C33H41ClN6O2
- Molecular weight
- 589.2 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
9938402
Exact Mass
588.297952
InChIKey
HLCHESOMJVGDSJ-LOYHVIPDSA-N
IUPAC Name
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILES String
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
Physical Properties
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
42
H-bond acceptors
8
H-bond donors
2
Rotatable bonds
8
Ring count
6
Aromatic rings
3
Topological polar surface area
92.15 Ų
Computed LogP
4.56
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Catalog Facts
Structural features
20 g/mol, PubChem CID 9938402.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for identity verification, supplier-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319, H335; for research use only.
Applications & Classification
Biological target reference
ChEMBL reports experimental activity evidence for: Melanocortin receptor 4 (Homo sapiens) — 47 assays; Melanocortin receptor 4 (Rattus norvegicus) — 3 assays; Melanocyte-stimulating hormone receptor (Homo sapiens) — 13 assays; Melanocortin receptor 3 (Homo sapiens) — 15 assays; Melanocortin receptor 5 (Homo sapiens) — 12 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Melanocortin receptor 4
Homo sapiens · SINGLE PROTEIN · 47 qualifying assays · 11 documents · best pChEMBL 10.3
Experimental evidence source: ChEMBL
Melanocortin receptor 4
Rattus norvegicus · SINGLE PROTEIN · 3 qualifying assays · 1 documents · best pChEMBL 9.22
Experimental evidence source: ChEMBL
Melanocyte-stimulating hormone receptor
Homo sapiens · SINGLE PROTEIN · 13 qualifying assays · 8 documents · best pChEMBL 8.3
Experimental evidence source: ChEMBL
Melanocortin receptor 3
Homo sapiens · SINGLE PROTEIN · 15 qualifying assays · 8 documents · best pChEMBL 6.9
Experimental evidence source: ChEMBL
Melanocortin receptor 5
Homo sapiens · SINGLE PROTEIN · 12 qualifying assays · 6 documents · best pChEMBL 6.49
Experimental evidence source: ChEMBL
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestCatalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for (3R)-N-((1R)-1-((4-Chlorophenyl)methyl)-2-(4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl)-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide (CAS 109439-42-1)?
(3R)-N-((1R)-1-((4-Chlorophenyl)methyl)-2-(4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl)-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide is identified by CAS 109439-42-1, with molecular formula C33H41ClN6O2, molecular weight 589.2, InChIKey HLCHESOMJVGDSJ-LOYHVIPDSA-N.
Does CAS 109439-42-1 have reported biological target evidence?
ChEMBL contains qualifying experimental assay evidence associated with Melanocortin receptor 4, Melanocortin receptor 4, Melanocyte-stimulating hormone receptor, Melanocortin receptor 3, Melanocortin receptor 5. These records do not establish therapeutic efficacy or clinical use.
Can I request a COA for CAS 109439-42-1?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for (3R)-N-((1R)-1-((4-Chlorophenyl)methyl)-2-(4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl)-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 109439-42-1 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.