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

C35H32Cl2N4O2 — CID 118916085

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

4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid (PubChem CID 118916085) has the molecular formula C35H32Cl2N4O2 and a molecular weight of 611.57 g/mol. Its IUPAC name is 4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
• PubChem CID: 118916085
• Molecular Formula: C35H32Cl2N4O2
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.19
• IUPAC Name: 4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
• InChI: InChI=1S/C35H32Cl2N4O2/c36-28-10-5-24(6-11-28)33(25-7-12-29(37)13-8-25)27-9-14-32-31(21-27)34(39-22-38-32)40-30-16-19-41(20-17-30)18-15-23-1-3-26(4-2-23)35(42)43/h1-14,21-22,30,33H,15-20H2,(H,42,43)(H,38,39,40)
• InChIKey: AEPJBNFEMSLARU-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 4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid (CID 118916085) is 4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.

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

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

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

4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-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 4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 118916085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).