5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one

C24H31N3O2 — CID 110137370

IUPAC5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one
SMILESCN1CCCCC[C@@H]2N(C(=O)c3ccc(=O)n(C)c3)[C@H](c3ccccc3)C[C@@]21C
InChIInChI=1S/C24H31N3O2/c1-24-16-20(18-10-6-4-7-11-18)27(21(24)12-8-5-9-15-26(24)3)23(29)19-13-14-22(28)25(2)17-19/h4,6-7,10-11,13-14,17,20-21H,5,8-9,12,15-16H2,1-3H3/t20-,21-,24-/m0/s1
InChIKeyXGBYEXSXSBALOV-HFMPRLQTSA-N
MW393.53 g/mol
LogP3.61
Rot. Bonds2

About 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one

5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one (PubChem CID 110137370) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one
PubChem CID110137370
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one
SMILESCN1CCCCC[C@@H]2N(C(=O)c3ccc(=O)n(C)c3)[C@H](c3ccccc3)C[C@@]21C
InChIInChI=1S/C24H31N3O2/c1-24-16-20(18-10-6-4-7-11-18)27(21(24)12-8-5-9-15-26(24)3)23(29)19-13-14-22(28)25(2)17-19/h4,6-7,10-11,13-14,17,20-21H,5,8-9,12,15-16H2,1-3H3/t20-,21-,24-/m0/s1
InChIKeyXGBYEXSXSBALOV-HFMPRLQTSA-N
XLogP3.61
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
CID 110138068
1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110137313
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
5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 70770514
1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone
CID 110137541
(2S,3aS,9aS)-3a-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110145592
8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131902123
[(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
1-methyl-5-[(2R)-2-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-one
CID 97084725
1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458735
(3R)-1-(1-methyl-6-oxopyridine-3-carbonyl)-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 92633580
1-methyl-5-[(4S)-4-methylazepane-1-carbonyl]pyridin-2-one
CID 95591235

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one (CID 110137370) is 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one is CN1CCCCC[C@@H]2N(C(=O)c3ccc(=O)n(C)c3)[C@H](c3ccccc3)C[C@@]21C.
What is the InChIKey of 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one?
The InChIKey is XGBYEXSXSBALOV-HFMPRLQTSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24-16-20(18-10-6-4-7-11-18)27(21(24)12-8-5-9-15-26(24)3)23(29)19-13-14-22(28)25(2)17-19/h4,6-7,10-11,13-14,17,20-21H,5,8-9,12,15-16H2,1-3H3/t20-,21-,24-/m0/s1.
What are the key properties of 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one?
5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one has a molecular weight of 393.53 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 110137370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).