[2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C27H27N3O2 — CID 118128144

IUPAC[2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc([C@@H]3CCCN3C(=O)c3ccccc3-c3ccc(C)c(C)c3)[nH]c2c1
InChIInChI=1S/C27H27N3O2/c1-17-10-11-19(15-18(17)2)21-7-4-5-8-22(21)27(31)30-14-6-9-25(30)26-28-23-13-12-20(32-3)16-24(23)29-26/h4-5,7-8,10-13,15-16,25H,6,9,14H2,1-3H3,(H,28,29)/t25-/m0/s1
InChIKeyAHUOSCJPKJIMFN-VWLOTQADSA-N
MW425.53 g/mol
LogP5.83
Rot. Bonds4

About [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118128144) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118128144
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name[2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc([C@@H]3CCCN3C(=O)c3ccccc3-c3ccc(C)c(C)c3)[nH]c2c1
InChIInChI=1S/C27H27N3O2/c1-17-10-11-19(15-18(17)2)21-7-4-5-8-22(21)27(31)30-14-6-9-25(30)26-28-23-13-12-20(32-3)16-24(23)29-26/h4-5,7-8,10-13,15-16,25H,6,9,14H2,1-3H3,(H,28,29)/t25-/m0/s1
InChIKeyAHUOSCJPKJIMFN-VWLOTQADSA-N
XLogP5.83
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118128144) is [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is COc1ccc2nc([C@@H]3CCCN3C(=O)c3ccccc3-c3ccc(C)c(C)c3)[nH]c2c1.
What is the InChIKey of [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is AHUOSCJPKJIMFN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-17-10-11-19(15-18(17)2)21-7-4-5-8-22(21)27(31)30-14-6-9-25(30)26-28-23-13-12-20(32-3)16-24(23)29-26/h4-5,7-8,10-13,15-16,25H,6,9,14H2,1-3H3,(H,28,29)/t25-/m0/s1.
What are the key properties of [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 425.53 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118128144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).