3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid

C29H26Cl2N4O3 — CID 118916159

IUPAC3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C29H26Cl2N4O3/c30-21-6-1-18(2-7-21)28(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)29(33-17-32-25)34-23-11-13-35(14-12-23)26(36)16-27(37)38/h1-10,15,17,23,28H,11-14,16H2,(H,37,38)(H,32,33,34)
InChIKeyGNRWXFLGIIAAIR-UHFFFAOYSA-N
MW549.46 g/mol
LogP5.99
Rot. Bonds7

About 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid

3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid (PubChem CID 118916159) has the molecular formula C29H26Cl2N4O3 and a molecular weight of 549.46 g/mol. Its IUPAC name is 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid
PubChem CID118916159
Molecular FormulaC29H26Cl2N4O3
Molecular Weight549.46 g/mol
Exact Mass548.14
IUPAC Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C29H26Cl2N4O3/c30-21-6-1-18(2-7-21)28(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)29(33-17-32-25)34-23-11-13-35(14-12-23)26(36)16-27(37)38/h1-10,15,17,23,28H,11-14,16H2,(H,37,38)(H,32,33,34)
InChIKeyGNRWXFLGIIAAIR-UHFFFAOYSA-N
XLogP5.99
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 118916114
[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 118916273
4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118916169
6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine
CID 118916016
3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid
CID 118916047
6-[bis(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
CID 118916113
6-chloro-N-cyclopropylquinazolin-4-amine
CID 13231191
6-chloro-N-cyclobutylquinazolin-4-amine
CID 13231187
3-methoxy-1-[4-[(6-methylquinazolin-4-yl)amino]piperidin-1-yl]propan-1-one
CID 133377450
6-chloro-N-cyclohexylquinazolin-4-amine
CID 13231193
2-[4-[(7-chloroquinazolin-4-yl)amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 133296788
6-[bis(4-chlorophenyl)methyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 118916056

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid (CID 118916159) is 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid is O=C(O)CC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid?
The InChIKey is GNRWXFLGIIAAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O3/c30-21-6-1-18(2-7-21)28(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)29(33-17-32-25)34-23-11-13-35(14-12-23)26(36)16-27(37)38/h1-10,15,17,23,28H,11-14,16H2,(H,37,38)(H,32,33,34).
What are the key properties of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid?
3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid has a molecular weight of 549.46 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 118916159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).