Research chemical
CAS Number: 1005095-04-4
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3154530
Exact Mass
409.215412
InChIKey
HSJXOMZEPTVVQC-UHFFFAOYSA-N
IUPAC Name
10-phenyl-N-(pyridin-3-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILES String
O=C(NCc1cccnc1)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2
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.
6-phenyl-N-(pyridin-3-ylmethyl)-5,6,6a,7,8,9,10,10a-octahydro-7,10-methanophenanthridine-2-carboxamide is identified by CAS 1005095-04-4, with molecular formula C27H27N3O, molecular weight 409.5, InChIKey HSJXOMZEPTVVQC-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with NAD-dependent protein deacetylase sirtuin-2, NAD-dependent protein deacetylase. 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.
XLogP
4.9
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
31
H-bond acceptors
4
H-bond donors
2
Rotatable bonds
4
Ring count
6
Aromatic rings
3
Topological polar surface area
54.02 Ų
Computed LogP
5.31
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
6-phenyl-N-(pyridin-3-ylmethyl)-5,6,6a,7,8,9,10,10a-octahydro-7,10-methanophenanthridine-2-carboxamide (CAS 1005095-04-4) is an English MolGraph catalog reference, molecular formula C27H27N3O and molecular weight 409. 50 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, synthetic chemistry workflows, bioactivity screening workflows, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
ChEMBL reports experimental activity evidence for: NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens) — 3 assays; NAD-dependent protein deacetylase (Schistosoma mansoni) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
NAD-dependent protein deacetylase sirtuin-2
Homo sapiens · SINGLE PROTEIN · 3 qualifying assays · 2 documents · best pChEMBL 5.6
Experimental evidence source: ChEMBL
NAD-dependent protein deacetylase
Schistosoma mansoni · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
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.
Purity and pack size confirmation: By request
Availability and lead time review: Confirmed by RFQ
Shipment documentation review: By request
For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference