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

C34H30Cl2N4O2 — CID 121471608

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

4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 121471608) has the molecular formula C34H30Cl2N4O2 and a molecular weight of 597.55 g/mol. Its IUPAC name is 4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
• PubChem CID: 121471608
• Molecular Formula: C34H30Cl2N4O2
• Molecular Weight: 597.55 g/mol
• Exact Mass: 596.17
• IUPAC Name: 4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
• InChI: InChI=1S/C34H30Cl2N4O2/c35-27-10-5-23(6-11-27)33(24-7-12-28(36)13-8-24)26-9-14-31-30(19-26)32(20-37-39-31)38-29-15-17-40(18-16-29)21-22-1-3-25(4-2-22)34(41)42/h1-14,19-20,29,33H,15-18,21H2,(H,38,39)(H,41,42)
• InChIKey: QIQJHMYPKICBEN-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	7.89
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 4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (CID 121471608) is 4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.

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

The InChIKey is QIQJHMYPKICBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O2/c35-27-10-5-23(6-11-27)33(24-7-12-28(36)13-8-24)26-9-14-31-30(19-26)32(20-37-39-31)38-29-15-17-40(18-16-29)21-22-1-3-25(4-2-22)34(41)42/h1-14,19-20,29,33H,15-18,21H2,(H,38,39)(H,41,42).

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

4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 597.55 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 121471608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).