2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C63H69Cl3N8O8 — CID 159001258

IUPAC2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)O.Cc1cccc(-n2c(C3CCCC3)nc3cccc(Cl)c3c2=O)c1.Cc1cccc(-n2c([C@@H]3CCCN3)nc3cccc(Cl)c3c2=O)c1.Cc1cccc(N)c1.Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C20H19ClN2O.C19H18ClN3O.C10H17NO4.C7H6ClNO2.C7H9N/c1-13-6-4-9-15(12-13)23-19(14-7-2-3-8-14)22-17-11-5-10-16(21)18(17)20(23)24;1-12-5-2-6-13(11-12)23-18(16-9-4-10-21-16)22-15-8-3-7-14(20)17(15)19(23)24;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;8-4-2-1-3-5(9)6(4)7(10)11;1-6-3-2-4-7(8)5-6/h4-6,9-12,14H,2-3,7-8H2,1H3;2-3,5-8,11,16,21H,4,9-10H2,1H3;7H,4-6H2,1-3H3,(H,12,13);1-3H,9H2,(H,10,11);2-5H,8H2,1H3/t;16-;;;/m.0.../s1
InChIKeyJRIYHUCIXZMOLY-GYJLBGKZSA-N
MW1172.65 g/mol
LogP13.45
Rot. Bonds6

About 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 159001258) has the molecular formula C63H69Cl3N8O8 and a molecular weight of 1172.65 g/mol. Its IUPAC name is 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID159001258
Molecular FormulaC63H69Cl3N8O8
Molecular Weight1172.65 g/mol
Exact Mass1170.43
IUPAC Name2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)O.Cc1cccc(-n2c(C3CCCC3)nc3cccc(Cl)c3c2=O)c1.Cc1cccc(-n2c([C@@H]3CCCN3)nc3cccc(Cl)c3c2=O)c1.Cc1cccc(N)c1.Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C20H19ClN2O.C19H18ClN3O.C10H17NO4.C7H6ClNO2.C7H9N/c1-13-6-4-9-15(12-13)23-19(14-7-2-3-8-14)22-17-11-5-10-16(21)18(17)20(23)24;1-12-5-2-6-13(11-12)23-18(16-9-4-10-21-16)22-15-8-3-7-14(20)17(15)19(23)24;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;8-4-2-1-3-5(9)6(4)7(10)11;1-6-3-2-4-7(8)5-6/h4-6,9-12,14H,2-3,7-8H2,1H3;2-3,5-8,11,16,21H,4,9-10H2,1H3;7H,4-6H2,1-3H3,(H,12,13);1-3H,9H2,(H,10,11);2-5H,8H2,1H3/t;16-;;;/m.0.../s1
InChIKeyJRIYHUCIXZMOLY-GYJLBGKZSA-N
XLogP13.45
TPSA237.99 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.65
LogP ≤ 513.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic 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

(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
CID 175123313
tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 118571802
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118678014
4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137305400
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate
CID 118677620
benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate
CID 144686909
5-fluoro-3-phenyl-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one
CID 137463725
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
1-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355581
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 159001258) is 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)O.Cc1cccc(-n2c(C3CCCC3)nc3cccc(Cl)c3c2=O)c1.Cc1cccc(-n2c([C@@H]3CCCN3)nc3cccc(Cl)c3c2=O)c1.Cc1cccc(N)c1.Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JRIYHUCIXZMOLY-GYJLBGKZSA-N. The full InChI is InChI=1S/C20H19ClN2O.C19H18ClN3O.C10H17NO4.C7H6ClNO2.C7H9N/c1-13-6-4-9-15(12-13)23-19(14-7-2-3-8-14)22-17-11-5-10-16(21)18(17)20(23)24;1-12-5-2-6-13(11-12)23-18(16-9-4-10-21-16)22-15-8-3-7-14(20)17(15)19(23)24;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;8-4-2-1-3-5(9)6(4)7(10)11;1-6-3-2-4-7(8)5-6/h4-6,9-12,14H,2-3,7-8H2,1H3;2-3,5-8,11,16,21H,4,9-10H2,1H3;7H,4-6H2,1-3H3,(H,12,13);1-3H,9H2,(H,10,11);2-5H,8H2,1H3/t;16-;;;/m.0.../s1.
What are the key properties of 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1172.65 g/mol, XLogP of 13.45, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159001258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).