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

C24H31N3O2 — CID 110137515

IUPAC5-[(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
SMILESCn1cc(C(=O)N2CCCCC[C@@H]3N[C@H](Cc4ccccc4)C[C@@]32C)ccc1=O
InChIInChI=1S/C24H31N3O2/c1-24-16-20(15-18-9-5-3-6-10-18)25-21(24)11-7-4-8-14-27(24)23(29)19-12-13-22(28)26(2)17-19/h3,5-6,9-10,12-13,17,20-21,25H,4,7-8,11,14-16H2,1-2H3/t20-,21+,24+/m1/s1
InChIKeyZRMOZQNTODLAQV-DPLHUUCSSA-N
MW393.53 g/mol
LogP3.13
Rot. Bonds3

About 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

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 (PubChem CID 110137515) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID110137515
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name5-[(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
SMILESCn1cc(C(=O)N2CCCCC[C@@H]3N[C@H](Cc4ccccc4)C[C@@]32C)ccc1=O
InChIInChI=1S/C24H31N3O2/c1-24-16-20(15-18-9-5-3-6-10-18)25-21(24)11-7-4-8-14-27(24)23(29)19-12-13-22(28)26(2)17-19/h3,5-6,9-10,12-13,17,20-21,25H,4,7-8,11,14-16H2,1-2H3/t20-,21+,24+/m1/s1
InChIKeyZRMOZQNTODLAQV-DPLHUUCSSA-N
XLogP3.13
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C(=O)N2CCCCC[C@@H]3N[C@H](Cc4ccccc4)C[C@@]32C)ccc1=O.
What is the InChIKey of 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?
The InChIKey is ZRMOZQNTODLAQV-DPLHUUCSSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24-16-20(15-18-9-5-3-6-10-18)25-21(24)11-7-4-8-14-27(24)23(29)19-12-13-22(28)26(2)17-19/h3,5-6,9-10,12-13,17,20-21,25H,4,7-8,11,14-16H2,1-2H3/t20-,21+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 393.53 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110137515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).