3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide

C31H32N4O3 — CID 77148295

IUPAC3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc2nc(-c3ccc(-c4ccc(OC)cc4)cc3)n(CC3CCN(C(=O)C4CC4)C3)c12
InChIInChI=1S/C31H32N4O3/c1-32-30(36)26-4-3-5-27-28(26)35(19-20-16-17-34(18-20)31(37)24-10-11-24)29(33-27)23-8-6-21(7-9-23)22-12-14-25(38-2)15-13-22/h3-9,12-15,20,24H,10-11,16-19H2,1-2H3,(H,32,36)
InChIKeyVSRAPQMNESNCTH-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.00
Rot. Bonds7

About 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide (PubChem CID 77148295) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
PubChem CID77148295
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc2nc(-c3ccc(-c4ccc(OC)cc4)cc3)n(CC3CCN(C(=O)C4CC4)C3)c12
InChIInChI=1S/C31H32N4O3/c1-32-30(36)26-4-3-5-27-28(26)35(19-20-16-17-34(18-20)31(37)24-10-11-24)29(33-27)23-8-6-21(7-9-23)22-12-14-25(38-2)15-13-22/h3-9,12-15,20,24H,10-11,16-19H2,1-2H3,(H,32,36)
InChIKeyVSRAPQMNESNCTH-UHFFFAOYSA-N
XLogP5.00
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579696
[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579362
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N-methylbenzimidazole-4-carboxamide
CID 77148301
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
cyclopropyl-[3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 77147528
2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
CID 57415407
cyclopropyl-[(3R)-3-[[4-methoxy-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579942
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide (CID 77148295) is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide is CNC(=O)c1cccc2nc(-c3ccc(-c4ccc(OC)cc4)cc3)n(CC3CCN(C(=O)C4CC4)C3)c12.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide?
The InChIKey is VSRAPQMNESNCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-32-30(36)26-4-3-5-27-28(26)35(19-20-16-17-34(18-20)31(37)24-10-11-24)29(33-27)23-8-6-21(7-9-23)22-12-14-25(38-2)15-13-22/h3-9,12-15,20,24H,10-11,16-19H2,1-2H3,(H,32,36).
What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide?
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 77148295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).