[(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone

C32H37N3O2 — CID 118127579

IUPAC[(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone
SMILESCOCCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2ccc(C)cc2)nc2cc(C)c(C)cc21
InChIInChI=1S/C32H37N3O2/c1-21-8-11-25(12-9-21)26-13-10-22(2)18-27(26)30(36)35-15-7-14-32(35,5)31-33-28-19-23(3)24(4)20-29(28)34(31)16-17-37-6/h8-13,18-20H,7,14-17H2,1-6H3/t32-/m0/s1
InChIKeyZUHCBZPZFOUAJF-YTTGMZPUSA-N
MW495.67 g/mol
LogP6.73
Rot. Bonds6

About [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone

[(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone (PubChem CID 118127579) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone
PubChem CID118127579
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name[(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone
SMILESCOCCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2ccc(C)cc2)nc2cc(C)c(C)cc21
InChIInChI=1S/C32H37N3O2/c1-21-8-11-25(12-9-21)26-13-10-22(2)18-27(26)30(36)35-15-7-14-32(35,5)31-33-28-19-23(3)24(4)20-29(28)34(31)16-17-37-6/h8-13,18-20H,7,14-17H2,1-6H3/t32-/m0/s1
InChIKeyZUHCBZPZFOUAJF-YTTGMZPUSA-N
XLogP6.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone
CID 118127099
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
CID 118127521
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118127754
[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
CID 72695394
[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127033
[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone
CID 118127044
2-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)benzimidazole
CID 46309081
[2-(3-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 72695202
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971
(4-hydroxy-4-methylpiperidin-1-yl)-(5-methyl-2-pyridin-4-ylphenyl)methanone
CID 86680849
2-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 82145200
1-(2-methoxy-5-methylbenzoyl)-2-methylpiperidine-2-carboxylic acid
CID 104595293

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone?
The IUPAC name of [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone (CID 118127579) is [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone is COCCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2ccc(C)cc2)nc2cc(C)c(C)cc21.
What is the InChIKey of [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone?
The InChIKey is ZUHCBZPZFOUAJF-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-21-8-11-25(12-9-21)26-13-10-22(2)18-27(26)30(36)35-15-7-14-32(35,5)31-33-28-19-23(3)24(4)20-29(28)34(31)16-17-37-6/h8-13,18-20H,7,14-17H2,1-6H3/t32-/m0/s1.
What are the key properties of [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone?
[(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone has a molecular weight of 495.67 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone is sourced from PubChem (CID 118127579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).