[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone

C29H31N3O2 — CID 72694688

IUPAC[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
SMILESCOc1ccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)ccc3[nH]2)cc1
InChIInChI=1S/C29H31N3O2/c1-18-7-13-23(21-9-11-22(34-5)12-10-21)24(17-18)27(33)32-16-6-15-29(32,4)28-30-25-14-8-19(2)20(3)26(25)31-28/h7-14,17H,6,15-16H2,1-5H3,(H,30,31)/t29-/m0/s1
InChIKeyLFNXJZHRCAOQKF-LJAQVGFWSA-N
MW453.59 g/mol
LogP6.32
Rot. Bonds4

About [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone

[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone (PubChem CID 72694688) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
PubChem CID72694688
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
SMILESCOc1ccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)ccc3[nH]2)cc1
InChIInChI=1S/C29H31N3O2/c1-18-7-13-23(21-9-11-22(34-5)12-10-21)24(17-18)27(33)32-16-6-15-29(32,4)28-30-25-14-8-19(2)20(3)26(25)31-28/h7-14,17H,6,15-16H2,1-5H3,(H,30,31)/t29-/m0/s1
InChIKeyLFNXJZHRCAOQKF-LJAQVGFWSA-N
XLogP6.32
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone (CID 72694688) is [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone is COc1ccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)ccc3[nH]2)cc1.
What is the InChIKey of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?
The InChIKey is LFNXJZHRCAOQKF-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-18-7-13-23(21-9-11-22(34-5)12-10-21)24(17-18)27(33)32-16-6-15-29(32,4)28-30-25-14-8-19(2)20(3)26(25)31-28/h7-14,17H,6,15-16H2,1-5H3,(H,30,31)/t29-/m0/s1.
What are the key properties of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?
[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone has a molecular weight of 453.59 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 72694688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).