[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone

C22H27N3O — CID 110137331

IUPAC[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone
SMILESC[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccncc3)[C@H]1CCCCCN2
InChIInChI=1S/C22H27N3O/c1-22-16-19(17-8-4-2-5-9-17)25(20(22)10-6-3-7-13-24-22)21(26)18-11-14-23-15-12-18/h2,4-5,8-9,11-12,14-15,19-20,24H,3,6-7,10,13,16H2,1H3/t19-,20-,22-/m0/s1
InChIKeyGWDGHMMAZNUDLI-ONTIZHBOSA-N
MW349.48 g/mol
LogP3.96
Rot. Bonds2

About [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone

[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone (PubChem CID 110137331) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone
PubChem CID110137331
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone
SMILESC[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccncc3)[C@H]1CCCCCN2
InChIInChI=1S/C22H27N3O/c1-22-16-19(17-8-4-2-5-9-17)25(20(22)10-6-3-7-13-24-22)21(26)18-11-14-23-15-12-18/h2,4-5,8-9,11-12,14-15,19-20,24H,3,6-7,10,13,16H2,1H3/t19-,20-,22-/m0/s1
InChIKeyGWDGHMMAZNUDLI-ONTIZHBOSA-N
XLogP3.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

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CID 10089466
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CID 4648643
Phenatine
CID 120640
4-Pentyl-N-pyridin-3-yl-benzamide
CID 2796370
4-butyl-N-(pyridin-3-yl)benzamide
CID 4286311
N-Phenethyl-nicotinamide
CID 668779
N-(3,3-diphenylpropyl)pyridine-4-carboxamide
CID 5193384
WF-536 Hydrochloride
CID 9860439
Ari-3099
CID 71655266
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[2-(2-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 44516627
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide
CID 44517274

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone (CID 110137331) is [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone is C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccncc3)[C@H]1CCCCCN2.
What is the InChIKey of [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is GWDGHMMAZNUDLI-ONTIZHBOSA-N. The full InChI is InChI=1S/C22H27N3O/c1-22-16-19(17-8-4-2-5-9-17)25(20(22)10-6-3-7-13-24-22)21(26)18-11-14-23-15-12-18/h2,4-5,8-9,11-12,14-15,19-20,24H,3,6-7,10,13,16H2,1H3/t19-,20-,22-/m0/s1.
What are the key properties of [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone?
[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 349.48 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110137331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).