2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid

C100H67Cl3N6O16 — CID 123342591

IUPAC2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
SMILESCC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1.Cc1ccc2cccc(NCc3c(O)ccc4c(-c5ccc(C(=O)O)cc5)c5cc(Cl)c(=O)cc-5oc34)c2n1.O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4ccc(Cc5ccccc5)nc34)c(O)ccc12
InChIInChI=1S/C37H25ClN2O5.C32H21ClN2O6.C31H21ClN2O5/c38-29-18-27-33(19-32(29)42)45-36-26(34(27)24-10-4-5-11-25(24)37(43)44)15-16-31(41)28(36)20-39-30-12-6-9-22-13-14-23(40-35(22)30)17-21-7-2-1-3-8-21;1-16(36)24-11-9-17-5-4-8-25(30(17)35-24)34-15-22-26(37)12-10-20-29(18-6-2-3-7-19(18)32(39)40)21-13-23(33)27(38)14-28(21)41-31(20)22;1-16-5-6-18-3-2-4-24(29(18)34-16)33-15-22-25(35)12-11-20-28(17-7-9-19(10-8-17)31(37)38)21-13-23(32)26(36)14-27(21)39-30(20)22/h1-16,18-19,39,41H,17,20H2,(H,43,44);2-14,34,37H,15H2,1H3,(H,39,40);2-14,33,35H,15H2,1H3,(H,37,38)
InChIKeyUJZQOKYXZVAZRM-UHFFFAOYSA-N
MW1715.02 g/mol
LogP22.45
Rot. Bonds18

About 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid

2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 123342591) has the molecular formula C100H67Cl3N6O16 and a molecular weight of 1715.02 g/mol. Its IUPAC name is 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
PubChem CID123342591
Molecular FormulaC100H67Cl3N6O16
Molecular Weight1715.02 g/mol
Exact Mass1712.37
IUPAC Name2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
SMILESCC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1.Cc1ccc2cccc(NCc3c(O)ccc4c(-c5ccc(C(=O)O)cc5)c5cc(Cl)c(=O)cc-5oc34)c2n1.O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4ccc(Cc5ccccc5)nc34)c(O)ccc12
InChIInChI=1S/C37H25ClN2O5.C32H21ClN2O6.C31H21ClN2O5/c38-29-18-27-33(19-32(29)42)45-36-26(34(27)24-10-4-5-11-25(24)37(43)44)15-16-31(41)28(36)20-39-30-12-6-9-22-13-14-23(40-35(22)30)17-21-7-2-1-3-8-21;1-16(36)24-11-9-17-5-4-8-25(30(17)35-24)34-15-22-26(37)12-10-20-29(18-6-2-3-7-19(18)32(39)40)21-13-23(33)27(38)14-28(21)41-31(20)22;1-16-5-6-18-3-2-4-24(29(18)34-16)33-15-22-25(35)12-11-20-28(17-7-9-19(10-8-17)31(37)38)21-13-23(32)26(36)14-27(21)39-30(20)22/h1-16,18-19,39,41H,17,20H2,(H,43,44);2-14,34,37H,15H2,1H3,(H,39,40);2-14,33,35H,15H2,1H3,(H,37,38)
InChIKeyUJZQOKYXZVAZRM-UHFFFAOYSA-N
XLogP22.45
TPSA355.05 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001715.02
LogP ≤ 522.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (CID 123342591) is 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is CC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1.Cc1ccc2cccc(NCc3c(O)ccc4c(-c5ccc(C(=O)O)cc5)c5cc(Cl)c(=O)cc-5oc34)c2n1.O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4ccc(Cc5ccccc5)nc34)c(O)ccc12.
What is the InChIKey of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The InChIKey is UJZQOKYXZVAZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25ClN2O5.C32H21ClN2O6.C31H21ClN2O5/c38-29-18-27-33(19-32(29)42)45-36-26(34(27)24-10-4-5-11-25(24)37(43)44)15-16-31(41)28(36)20-39-30-12-6-9-22-13-14-23(40-35(22)30)17-21-7-2-1-3-8-21;1-16(36)24-11-9-17-5-4-8-25(30(17)35-24)34-15-22-26(37)12-10-20-29(18-6-2-3-7-19(18)32(39)40)21-13-23(33)27(38)14-28(21)41-31(20)22;1-16-5-6-18-3-2-4-24(29(18)34-16)33-15-22-25(35)12-11-20-28(17-7-9-19(10-8-17)31(37)38)21-13-23(32)26(36)14-27(21)39-30(20)22/h1-16,18-19,39,41H,17,20H2,(H,43,44);2-14,34,37H,15H2,1H3,(H,39,40);2-14,33,35H,15H2,1H3,(H,37,38).
What are the key properties of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 1715.02 g/mol, XLogP of 22.45, 18 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 123342591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).