Research chemical
CAS Number: 109439-42-1
Product details
For laboratory research and professional procurement workflows.
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
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
(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.
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.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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.
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.
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 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 RequestAvailability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.