3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid

C30H29N3O4 — CID 66579520

IUPAC3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C30H29N3O4/c1-37-25-11-8-21(9-12-25)20-2-4-22(5-3-20)28-31-26-13-10-24(30(35)36)16-27(26)33(28)18-19-14-15-32(17-19)29(34)23-6-7-23/h2-5,8-13,16,19,23H,6-7,14-15,17-18H2,1H3,(H,35,36)/t19-/m1/s1
InChIKeyAPGRKSALJDUEPX-LJQANCHMSA-N
MW495.58 g/mol
LogP5.34
Rot. Bonds7

About 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid

3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 66579520) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
PubChem CID66579520
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C30H29N3O4/c1-37-25-11-8-21(9-12-25)20-2-4-22(5-3-20)28-31-26-13-10-24(30(35)36)16-27(26)33(28)18-19-14-15-32(17-19)29(34)23-6-7-23/h2-5,8-13,16,19,23H,6-7,14-15,17-18H2,1H3,(H,35,36)/t19-/m1/s1
InChIKeyAPGRKSALJDUEPX-LJQANCHMSA-N
XLogP5.34
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
cyclopropyl-[(3R)-3-[[2-[4-(1H-indol-5-yl)phenyl]-6-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579534
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
[(3R)-3-[[6-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579994
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
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
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579845
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
CID 77148295
cyclopropyl-[(3R)-3-[[4-methoxy-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579942
[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579603

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid (CID 66579520) is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(-c3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1.
What is the InChIKey of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is APGRKSALJDUEPX-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-37-25-11-8-21(9-12-25)20-2-4-22(5-3-20)28-31-26-13-10-24(30(35)36)16-27(26)33(28)18-19-14-15-32(17-19)29(34)23-6-7-23/h2-5,8-13,16,19,23H,6-7,14-15,17-18H2,1H3,(H,35,36)/t19-/m1/s1.
What are the key properties of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid?
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 66579520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).