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

C33H28Cl2N4O2 — CID 118916039

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H28Cl2N4O2/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)32(37-20-36-30)38-27-15-17-39(18-16-27)28-12-5-23(6-13-28)33(40)41/h1-14,19-20,27,31H,15-18H2,(H,40,41)(H,36,37,38)
InChIKeyLUMQYOBTJFMOKR-UHFFFAOYSA-N
MW583.52 g/mol
LogP7.90
Rot. Bonds7

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

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid (PubChem CID 118916039) has the molecular formula C33H28Cl2N4O2 and a molecular weight of 583.52 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid
PubChem CID118916039
Molecular FormulaC33H28Cl2N4O2
Molecular Weight583.52 g/mol
Exact Mass582.16
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H28Cl2N4O2/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)32(37-20-36-30)38-27-15-17-39(18-16-27)28-12-5-23(6-13-28)33(40)41/h1-14,19-20,27,31H,15-18H2,(H,40,41)(H,36,37,38)
InChIKeyLUMQYOBTJFMOKR-UHFFFAOYSA-N
XLogP7.90
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 57.90
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]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid (CID 118916039) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(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]piperidin-1-yl]benzoic acid?
The InChIKey is LUMQYOBTJFMOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O2/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)32(37-20-36-30)38-27-15-17-39(18-16-27)28-12-5-23(6-13-28)33(40)41/h1-14,19-20,27,31H,15-18H2,(H,40,41)(H,36,37,38).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid?
4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid has a molecular weight of 583.52 g/mol, XLogP of 7.90, 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]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 118916039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).