1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid

C40H47Cl2N3O7 — CID 15435654

About 1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid

1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid (PubChem CID 15435654) has the molecular formula C40H47Cl2N3O7 and a molecular weight of 752.74 g/mol. Its IUPAC name is 1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid
• PubChem CID: 15435654
• Molecular Formula: C40H47Cl2N3O7
• Molecular Weight: 752.74 g/mol
• Exact Mass: 751.28
• IUPAC Name: 1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)N4CCC(C(=O)O)CC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C40H47Cl2N3O7/c1-50-33-23-28(24-34(51-2)35(33)52-3)36(46)45-22-14-39(26-45,30-9-10-31(41)32(42)25-30)13-19-43-20-15-40(16-21-43,29-7-5-4-6-8-29)38(49)44-17-11-27(12-18-44)37(47)48/h4-10,23-25,27H,11-22,26H2,1-3H3,(H,47,48)
• InChIKey: QFRRPHPABGDAAB-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.74
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid (CID 15435654) is 1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)N4CCC(C(=O)O)CC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.

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

The InChIKey is QFRRPHPABGDAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl2N3O7/c1-50-33-23-28(24-34(51-2)35(33)52-3)36(46)45-22-14-39(26-45,30-9-10-31(41)32(42)25-30)13-19-43-20-15-40(16-21-43,29-7-5-4-6-8-29)38(49)44-17-11-27(12-18-44)37(47)48/h4-10,23-25,27H,11-22,26H2,1-3H3,(H,47,48).

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

1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 752.74 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 15435654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).