(3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

C27H34N4O2 — CID 110137306

IUPAC(3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCc1cccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2ccc3c(c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H34N4O2/c1-19-7-6-8-20(15-19)18-31-24-13-14-30(23(24)9-4-5-10-26(31)32)17-21-11-12-22-25(16-21)29(3)27(33)28(22)2/h6-8,11-12,15-16,23-24H,4-5,9-10,13-14,17-18H2,1-3H3/t23-,24+/m1/s1
InChIKeyPZWSFZYKZZTSLG-RPWUZVMVSA-N
MW446.60 g/mol
LogP3.73
Rot. Bonds4

About (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

(3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110137306) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110137306
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCc1cccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2ccc3c(c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H34N4O2/c1-19-7-6-8-20(15-19)18-31-24-13-14-30(23(24)9-4-5-10-26(31)32)17-21-11-12-22-25(16-21)29(3)27(33)28(22)2/h6-8,11-12,15-16,23-24H,4-5,9-10,13-14,17-18H2,1-3H3/t23-,24+/m1/s1
InChIKeyPZWSFZYKZZTSLG-RPWUZVMVSA-N
XLogP3.73
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 110137306) is (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is Cc1cccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2ccc3c(c2)n(C)c(=O)n3C)c1.
What is the InChIKey of (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is PZWSFZYKZZTSLG-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-19-7-6-8-20(15-19)18-31-24-13-14-30(23(24)9-4-5-10-26(31)32)17-21-11-12-22-25(16-21)29(3)27(33)28(22)2/h6-8,11-12,15-16,23-24H,4-5,9-10,13-14,17-18H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 446.60 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).