4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid

C43H46N4O7 — CID 10123040

IUPAC4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C43H46N4O7/c1-52-36-25-32(26-37(53-2)39(36)54-3)41(49)46-24-20-43(28-46,33-9-5-4-6-10-33)19-23-45-21-17-30(18-22-45)38(48)40-44-34-11-7-8-12-35(34)47(40)27-29-13-15-31(16-14-29)42(50)51/h4-16,25-26,30H,17-24,27-28H2,1-3H3,(H,50,51)
InChIKeyZLXCEBAWAKEHFS-UHFFFAOYSA-N
MW730.86 g/mol
LogP6.58
Rot. Bonds13

About 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid

4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 10123040) has the molecular formula C43H46N4O7 and a molecular weight of 730.86 g/mol. Its IUPAC name is 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
PubChem CID10123040
Molecular FormulaC43H46N4O7
Molecular Weight730.86 g/mol
Exact Mass730.34
IUPAC Name4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C43H46N4O7/c1-52-36-25-32(26-37(53-2)39(36)54-3)41(49)46-24-20-43(28-46,33-9-5-4-6-10-33)19-23-45-21-17-30(18-22-45)38(48)40-44-34-11-7-8-12-35(34)47(40)27-29-13-15-31(16-14-29)42(50)51/h4-16,25-26,30H,17-24,27-28H2,1-3H3,(H,50,51)
InChIKeyZLXCEBAWAKEHFS-UHFFFAOYSA-N
XLogP6.58
TPSA123.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4,5-Trimethoxy-benzoyl)-3-[2-[4-[1-(4-fluoro-benzyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl]-ethyl]-3-(3,4-dimethoxy-phenyl)-pyrrolidine
CID 9918576
2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetic acid
CID 10461319
N-(3-{1-[(2,5-Dimethylphenyl)methyl]-1H-1,3-benzodiazol-2-YL}propyl)-3,4,5-trimethoxybenzamide
CID 3561907
[1-[2-[3-(3,4-Dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
CID 9832306
1-(3,4,5-trimethoxy-benzoyl)-3-[2-[4-[1H-benzoimidazole-2-carbonyl]-piperidin-1-yl]-ethyl]-3-phenyl-pyrrolidine
CID 10121390
[3-(2-{4-[1-(2-Ethoxy-ethyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl}-ethyl)-3-phenyl-pyrrolidin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10122529
[1-[2-[3-(1,3-Benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
CID 10123138
[1-[2-[3-(3,4-Dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
CID 10147107
4-[2-(1-{2-[3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-piperidine-4-carbonyl)-benzoimidazol-1-yl]-butyric acid ethyl ester
CID 10147218
(3-{2-[4-(1-Furan-2-ylmethyl-1H-benzoimidazole-2-carbonyl)-piperidin-1-yl]-ethyl}-3-phenyl-pyrrolidin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 10168749
4-[2-(1-{2-[3-(3,4-Dimethoxy-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-piperidine-4-carbonyl)-benzoimidazol-1-ylmethyl]-benzoic acid methyl ester
CID 10169609
(1-{2-[1-Benzoyl-3-(3,4-dimethoxy-phenyl)-pyrrolidin-3-yl]-ethyl}-piperidin-4-yl)-[1-(4-fluoro-benzyl)-1H-benzoimidazol-2-yl]-methanone
CID 10190056

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid (CID 10123040) is 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is ZLXCEBAWAKEHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O7/c1-52-36-25-32(26-37(53-2)39(36)54-3)41(49)46-24-20-43(28-46,33-9-5-4-6-10-33)19-23-45-21-17-30(18-22-45)38(48)40-44-34-11-7-8-12-35(34)47(40)27-29-13-15-31(16-14-29)42(50)51/h4-16,25-26,30H,17-24,27-28H2,1-3H3,(H,50,51).
What are the key properties of 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?
4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 730.86 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10123040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).