[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone

C28H29N3O2 — CID 130297006

IUPAC[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone
SMILESCOc1ccc(-c2ccccc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3[nH]2)cc1
InChIInChI=1S/C28H29N3O2/c1-18-16-24-25(17-19(18)2)30-27(29-24)28(3)14-7-15-31(28)26(32)23-9-6-5-8-22(23)20-10-12-21(33-4)13-11-20/h5-6,8-13,16-17H,7,14-15H2,1-4H3,(H,29,30)/t28-/m0/s1
InChIKeyXEFXMACVISZBGQ-NDEPHWFRSA-N
MW439.56 g/mol
LogP6.01
Rot. Bonds4

About [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone

[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone (PubChem CID 130297006) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone
PubChem CID130297006
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone
SMILESCOc1ccc(-c2ccccc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3[nH]2)cc1
InChIInChI=1S/C28H29N3O2/c1-18-16-24-25(17-19(18)2)30-27(29-24)28(3)14-7-15-31(28)26(32)23-9-6-5-8-22(23)20-10-12-21(33-4)13-11-20/h5-6,8-13,16-17H,7,14-15H2,1-4H3,(H,29,30)/t28-/m0/s1
InChIKeyXEFXMACVISZBGQ-NDEPHWFRSA-N
XLogP6.01
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone (CID 130297006) is [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone is COc1ccc(-c2ccccc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3[nH]2)cc1.
What is the InChIKey of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone?
The InChIKey is XEFXMACVISZBGQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18-16-24-25(17-19(18)2)30-27(29-24)28(3)14-7-15-31(28)26(32)23-9-6-5-8-22(23)20-10-12-21(33-4)13-11-20/h5-6,8-13,16-17H,7,14-15H2,1-4H3,(H,29,30)/t28-/m0/s1.
What are the key properties of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone?
[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone has a molecular weight of 439.56 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 130297006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).