3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid

C35H32Cl2N4O2 — CID 121471606

About 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid

3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid (PubChem CID 121471606) has the molecular formula C35H32Cl2N4O2 and a molecular weight of 611.57 g/mol. Its IUPAC name is 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
• PubChem CID: 121471606
• Molecular Formula: C35H32Cl2N4O2
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.19
• IUPAC Name: 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
• SMILES: O=C(O)c1cccc(CCN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
• InChI: InChI=1S/C35H32Cl2N4O2/c36-28-9-4-24(5-10-28)34(25-6-11-29(37)12-7-25)26-8-13-32-31(21-26)33(22-38-40-32)39-30-15-18-41(19-16-30)17-14-23-2-1-3-27(20-23)35(42)43/h1-13,20-22,30,34H,14-19H2,(H,39,40)(H,42,43)
• InChIKey: OJYCLRIDOXECCZ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid?

The IUPAC name of 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid (CID 121471606) is 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid.

What is the SMILES notation for 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid?

The canonical SMILES for 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid is O=C(O)c1cccc(CCN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.

What is the InChIKey of 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid?

The InChIKey is OJYCLRIDOXECCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O2/c36-28-9-4-24(5-10-28)34(25-6-11-29(37)12-7-25)26-8-13-32-31(21-26)33(22-38-40-32)39-30-15-18-41(19-16-30)17-14-23-2-1-3-27(20-23)35(42)43/h1-13,20-22,30,34H,14-19H2,(H,39,40)(H,42,43).

What are the key properties of 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid?

3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 611.57 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 121471606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).