4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid

C34H28Cl2N4O3 — CID 118916131

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C34H28Cl2N4O3/c35-26-10-5-21(6-11-26)31(22-7-12-27(36)13-8-22)25-9-14-30-29(19-25)32(38-20-37-30)39-28-15-17-40(18-16-28)33(41)23-1-3-24(4-2-23)34(42)43/h1-14,19-20,28,31H,15-18H2,(H,42,43)(H,37,38,39)
InChIKeyVXMUSOWCWIELIS-UHFFFAOYSA-N
MW611.53 g/mol
LogP7.53
Rot. Bonds7

About 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid (PubChem CID 118916131) has the molecular formula C34H28Cl2N4O3 and a molecular weight of 611.53 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid
PubChem CID118916131
Molecular FormulaC34H28Cl2N4O3
Molecular Weight611.53 g/mol
Exact Mass610.15
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C34H28Cl2N4O3/c35-26-10-5-21(6-11-26)31(22-7-12-27(36)13-8-22)25-9-14-30-29(19-25)32(38-20-37-30)39-28-15-17-40(18-16-28)33(41)23-1-3-24(4-2-23)34(42)43/h1-14,19-20,28,31H,15-18H2,(H,42,43)(H,37,38,39)
InChIKeyVXMUSOWCWIELIS-UHFFFAOYSA-N
XLogP7.53
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.53
LogP ≤ 57.53
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-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid (CID 118916131) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid?
The InChIKey is VXMUSOWCWIELIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N4O3/c35-26-10-5-21(6-11-26)31(22-7-12-27(36)13-8-22)25-9-14-30-29(19-25)32(38-20-37-30)39-28-15-17-40(18-16-28)33(41)23-1-3-24(4-2-23)34(42)43/h1-14,19-20,28,31H,15-18H2,(H,42,43)(H,37,38,39).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid?
4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid has a molecular weight of 611.53 g/mol, XLogP of 7.53, 7 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]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 118916131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).