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

C35H32Cl2N4O2 — CID 118916085

IUPAC4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=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)
InChIKeyAEPJBNFEMSLARU-UHFFFAOYSA-N
MW611.57 g/mol
LogP7.93
Rot. Bonds9

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 Name4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
PubChem CID118916085
Molecular FormulaC35H32Cl2N4O2
Molecular Weight611.57 g/mol
Exact Mass610.19
IUPAC Name4-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=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)
InChIKeyAEPJBNFEMSLARU-UHFFFAOYSA-N
XLogP7.93
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).