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

C45H50N4O9 — CID 10212725

IUPAC4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C45H50N4O9/c1-54-36-15-14-33(26-37(36)55-2)45(19-23-48(28-45)43(51)32-24-38(56-3)41(58-5)39(25-32)57-4)18-22-47-20-16-30(17-21-47)40(50)42-46-34-8-6-7-9-35(34)49(42)27-29-10-12-31(13-11-29)44(52)53/h6-15,24-26,30H,16-23,27-28H2,1-5H3,(H,52,53)
InChIKeySGSDMASCYPMWHE-UHFFFAOYSA-N
MW790.91 g/mol
LogP6.59
Rot. Bonds15

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

4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 10212725) has the molecular formula C45H50N4O9 and a molecular weight of 790.91 g/mol. Its IUPAC name is 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
PubChem CID10212725
Molecular FormulaC45H50N4O9
Molecular Weight790.91 g/mol
Exact Mass790.36
IUPAC Name4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C45H50N4O9/c1-54-36-15-14-33(26-37(36)55-2)45(19-23-48(28-45)43(51)32-24-38(56-3)41(58-5)39(25-32)57-4)18-22-47-20-16-30(17-21-47)40(50)42-46-34-8-6-7-9-35(34)49(42)27-29-10-12-31(13-11-29)44(52)53/h6-15,24-26,30H,16-23,27-28H2,1-5H3,(H,52,53)
InChIKeySGSDMASCYPMWHE-UHFFFAOYSA-N
XLogP6.59
TPSA141.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.91
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid (CID 10212725) is 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid is COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC.
What is the InChIKey of 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is SGSDMASCYPMWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4O9/c1-54-36-15-14-33(26-37(36)55-2)45(19-23-48(28-45)43(51)32-24-38(56-3)41(58-5)39(25-32)57-4)18-22-47-20-16-30(17-21-47)40(50)42-46-34-8-6-7-9-35(34)49(42)27-29-10-12-31(13-11-29)44(52)53/h6-15,24-26,30H,16-23,27-28H2,1-5H3,(H,52,53).
What are the key properties of 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?
4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 790.91 g/mol, XLogP of 6.59, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10212725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).