(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

C27H34N4O2 — CID 110137209

IUPAC(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCn1c(=O)n(C)c2cc(CN3CC[C@]4(C)[C@H]3CCCCC(=O)N4Cc3ccccc3)ccc21
InChIInChI=1S/C27H34N4O2/c1-27-15-16-30(18-21-13-14-22-23(17-21)29(3)26(33)28(22)2)24(27)11-7-8-12-25(32)31(27)19-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,24H,7-8,11-12,15-16,18-19H2,1-3H3/t24-,27-/m1/s1
InChIKeyQKMZHVXQPXDJNU-SHQCIBLASA-N
MW446.60 g/mol
LogP3.81
Rot. Bonds4

About (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110137209) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110137209
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCn1c(=O)n(C)c2cc(CN3CC[C@]4(C)[C@H]3CCCCC(=O)N4Cc3ccccc3)ccc21
InChIInChI=1S/C27H34N4O2/c1-27-15-16-30(18-21-13-14-22-23(17-21)29(3)26(33)28(22)2)24(27)11-7-8-12-25(32)31(27)19-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,24H,7-8,11-12,15-16,18-19H2,1-3H3/t24-,27-/m1/s1
InChIKeyQKMZHVXQPXDJNU-SHQCIBLASA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(3aS,9aS)-4-benzyl-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 110076415
(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 175656003
(3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 175662479
(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
(3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137227
(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 110137807
(3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide
CID 110137169
5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
CID 110154931
(5S)-1-benzyl-9-methyl-1,9-diazaspiro[4.6]undecan-2-one
CID 97393950
1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one
CID 46981978
5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
CID 10205769
(3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137205

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110137209) is (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is Cn1c(=O)n(C)c2cc(CN3CC[C@]4(C)[C@H]3CCCCC(=O)N4Cc3ccccc3)ccc21.
What is the InChIKey of (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is QKMZHVXQPXDJNU-SHQCIBLASA-N. The full InChI is InChI=1S/C27H34N4O2/c1-27-15-16-30(18-21-13-14-22-23(17-21)29(3)26(33)28(22)2)24(27)11-7-8-12-25(32)31(27)19-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,24H,7-8,11-12,15-16,18-19H2,1-3H3/t24-,27-/m1/s1.
What are the key properties of (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 446.60 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).