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

C28H35N5O3 — CID 110076415

IUPAC2-[(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
SMILESCn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)ccc21
InChIInChI=1S/C28H35N5O3/c1-28-15-16-32(19-25(34)29-21-13-14-22-23(17-21)31(3)27(36)30(22)2)24(28)11-7-8-12-26(35)33(28)18-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,24H,7-8,11-12,15-16,18-19H2,1-3H3,(H,29,34)/t24-,28-/m0/s1
InChIKeyAYLDZFYCPQPLGX-CUBQBAPOSA-N
MW489.62 g/mol
LogP3.25
Rot. Bonds5

About 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

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 (PubChem CID 110076415) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID110076415
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name2-[(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
SMILESCn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)ccc21
InChIInChI=1S/C28H35N5O3/c1-28-15-16-32(19-25(34)29-21-13-14-22-23(17-21)31(3)27(36)30(22)2)24(28)11-7-8-12-26(35)33(28)18-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,24H,7-8,11-12,15-16,18-19H2,1-3H3,(H,29,34)/t24-,28-/m0/s1
InChIKeyAYLDZFYCPQPLGX-CUBQBAPOSA-N
XLogP3.25
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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
(2S)-4-benzyl-1-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]-2-oxoethyl]-N-methylpiperazine-2-carboxamide
CID 124972580
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 46981076
(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 110137807
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
CID 49169528
(3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 175662479
4-(azepan-1-ylmethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 38099080
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3,5-dimethylphenyl)cyclobutane-1-carboxamide
CID 49168875
2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 110167461
(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
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3,5-dimethylphenyl)acetamide
CID 110772303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)ccc21.
What is the InChIKey of 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?
The InChIKey is AYLDZFYCPQPLGX-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-28-15-16-32(19-25(34)29-21-13-14-22-23(17-21)31(3)27(36)30(22)2)24(28)11-7-8-12-26(35)33(28)18-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,24H,7-8,11-12,15-16,18-19H2,1-3H3,(H,29,34)/t24-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.62 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110076415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).