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

C39H45Cl3N4O7 — CID 70341593

About 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride

4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride (PubChem CID 70341593) has the molecular formula C39H45Cl3N4O7 and a molecular weight of 788.17 g/mol. Its IUPAC name is 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride
• PubChem CID: 70341593
• Molecular Formula: C39H45Cl3N4O7
• Molecular Weight: 788.17 g/mol
• Exact Mass: 786.24
• IUPAC Name: 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCCC(=O)O)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
• InChI: InChI=1S/C39H44Cl2N4O7.ClH/c1-50-32-21-26(22-33(51-2)36(32)52-3)38(49)44-20-15-39(24-44,27-10-11-28(40)29(41)23-27)14-19-43-17-12-25(13-18-43)35(48)37-42-30-7-4-5-8-31(30)45(37)16-6-9-34(46)47;/h4-5,7-8,10-11,21-23,25H,6,9,12-20,24H2,1-3H3,(H,46,47);1H
• InChIKey: LOIMFMHZXDCVIP-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 123.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.17
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride?

The IUPAC name of 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride (CID 70341593) is 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride.

What is the SMILES notation for 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride?

The canonical SMILES for 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCCC(=O)O)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl.

What is the InChIKey of 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride?

The InChIKey is LOIMFMHZXDCVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44Cl2N4O7.ClH/c1-50-32-21-26(22-33(51-2)36(32)52-3)38(49)44-20-15-39(24-44,27-10-11-28(40)29(41)23-27)14-19-43-17-12-25(13-18-43)35(48)37-42-30-7-4-5-8-31(30)45(37)16-6-9-34(46)47;/h4-5,7-8,10-11,21-23,25H,6,9,12-20,24H2,1-3H3,(H,46,47);1H.

What are the key properties of 4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride?

4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride has a molecular weight of 788.17 g/mol, XLogP of 7.42, 14 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-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 70341593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).