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

C24H31N3O — CID 110137503

IUPAC1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone
SMILESC[C@]12C[C@@H](Cc3ccccc3)N[C@H]1CCCCCN2C(=O)Cc1ccccn1
InChIInChI=1S/C24H31N3O/c1-24-18-21(16-19-10-4-2-5-11-19)26-22(24)13-6-3-9-15-27(24)23(28)17-20-12-7-8-14-25-20/h2,4-5,7-8,10-12,14,21-22,26H,3,6,9,13,15-18H2,1H3/t21-,22+,24+/m1/s1
InChIKeyGYOIXQLNDXPPSO-GPXNEJASSA-N
MW377.53 g/mol
LogP3.76
Rot. Bonds4

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

1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone (PubChem CID 110137503) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone
PubChem CID110137503
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone
SMILESC[C@]12C[C@@H](Cc3ccccc3)N[C@H]1CCCCCN2C(=O)Cc1ccccn1
InChIInChI=1S/C24H31N3O/c1-24-18-21(16-19-10-4-2-5-11-19)26-22(24)13-6-3-9-15-27(24)23(28)17-20-12-7-8-14-25-20/h2,4-5,7-8,10-12,14,21-22,26H,3,6,9,13,15-18H2,1H3/t21-,22+,24+/m1/s1
InChIKeyGYOIXQLNDXPPSO-GPXNEJASSA-N
XLogP3.76
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocine-4-carbonyl]-1-methylpyridin-2-one
CID 110137515
(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one
CID 95832138
1-(3-methylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 110696959
1-[(2S)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 125167186
1-[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 45188532
1-[(3R)-3-[ethyl(methyl)amino]-1-azaspiro[4.5]decan-1-yl]-2-pyridin-2-ylethanone
CID 124967719
1-(2-pyridin-2-ylacetyl)piperidine-4-carboxamide
CID 110696934
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470784
1-(3-amino-2-phenylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 141043533
1-(2,2-dimethylcyclohexyl)-2-pyridin-2-ylethanone
CID 107179819
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 115276738
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone (CID 110137503) is 1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone is C[C@]12C[C@@H](Cc3ccccc3)N[C@H]1CCCCCN2C(=O)Cc1ccccn1.
What is the InChIKey of 1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone?
The InChIKey is GYOIXQLNDXPPSO-GPXNEJASSA-N. The full InChI is InChI=1S/C24H31N3O/c1-24-18-21(16-19-10-4-2-5-11-19)26-22(24)13-6-3-9-15-27(24)23(28)17-20-12-7-8-14-25-20/h2,4-5,7-8,10-12,14,21-22,26H,3,6,9,13,15-18H2,1H3/t21-,22+,24+/m1/s1.
What are the key properties of 1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone?
1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone has a molecular weight of 377.53 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,9aS)-2-benzyl-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-4-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 110137503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).