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

C43H47ClN4O7 — CID 18333521

IUPAC4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C43H46N4O7.ClH/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);1H
InChIKeySSNHYUGXRZNUCY-UHFFFAOYSA-N
MW767.32 g/mol
LogP7.00
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;hydrochloride

4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid;hydrochloride (PubChem CID 18333521) has the molecular formula C43H47ClN4O7 and a molecular weight of 767.32 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;hydrochloride.

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;hydrochloride
PubChem CID18333521
Molecular FormulaC43H47ClN4O7
Molecular Weight767.32 g/mol
Exact Mass766.31
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;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C43H46N4O7.ClH/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);1H
InChIKeySSNHYUGXRZNUCY-UHFFFAOYSA-N
XLogP7.00
TPSA123.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.32
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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;hydrochloride?
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;hydrochloride (CID 18333521) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.Cl.
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;hydrochloride?
The InChIKey is SSNHYUGXRZNUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O7.ClH/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);1H.
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;hydrochloride?
4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid;hydrochloride has a molecular weight of 767.32 g/mol, XLogP of 7.00, 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;hydrochloride is sourced from PubChem (CID 18333521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).