methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate

C32H23ClN2O5 — CID 88911688

IUPACmethyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C32H23ClN2O5/c1-17-6-3-4-8-19(17)29-20-11-13-26(36)22(31(20)40-28-15-27(37)23(33)14-21(28)29)16-34-24-9-5-7-18-10-12-25(32(38)39-2)35-30(18)24/h3-15,34,36H,16H2,1-2H3
InChIKeyJYJWJLRETPCDAK-UHFFFAOYSA-N
MW551.00 g/mol
LogP7.18
Rot. Bonds5

About methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate

methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate (PubChem CID 88911688) has the molecular formula C32H23ClN2O5 and a molecular weight of 551.00 g/mol. Its IUPAC name is methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
PubChem CID88911688
Molecular FormulaC32H23ClN2O5
Molecular Weight551.00 g/mol
Exact Mass550.13
IUPAC Namemethyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C32H23ClN2O5/c1-17-6-3-4-8-19(17)29-20-11-13-26(36)22(31(20)40-28-15-27(37)23(33)14-21(28)29)16-34-24-9-5-7-18-10-12-25(32(38)39-2)35-30(18)24/h3-15,34,36H,16H2,1-2H3
InChIKeyJYJWJLRETPCDAK-UHFFFAOYSA-N
XLogP7.18
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate 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

2-{2-Chloro-6-hydroxy-5-[2-methylquinolin-8-ylaminomethyl]-3-oxo-3H-xanthen-9-yl}benzoic acid FL
CID 6603688
6-Acetyl-3-[3-(2-fluoroquinolin-3-yl)-2,4,6-trimethylanilino]-7-hydroxychromen-2-one
CID 172464536
4,5-Diaminofluorescein-2-{2-chloro-6-hydroxy-5-[((2-methylquinolin-8-yl)(nitroso)amino)-methyl]-3-oxo-3H-xanthen-9-yl}-benzoic acid
CID 6603692
2-[2-Chloro-6-hydroxy-3-oxo-5-(quinolin-8-ylaminomethyl)-3h-xanthen-9-yl]benzoic acid
CID 24871774
2-[6-Hydroxy-3-oxo-4,5-bis-(quinolin-8-ylaminomethyl)-3h-xanthen-9-yl]benzoic acid
CID 58391945
2-[7-Chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
CID 69295024
2-[4-[[2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
CID 69295032
2-[2-Chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 24871773
2-[2-Chloro-6-hydroxy-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 57544328
2-{2-Chloro-6-hydroxy-5-[(2-methyl-quinolin-8-ylamino)-methyl]-3-oxo-3H-xanthen-9-yl}-benzoic acid, copper (II) chloride
CID 6603687
2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid
CID 91088963
Ethyl 4-{[(2-chloroquinolin-3-yl)(7-hydroxy-4-methyl-2-oxo-2h-chromen-8-yl)methyl]amino} benzoate
CID 129845221

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
The IUPAC name of methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate (CID 88911688) is methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
The canonical SMILES for methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate is COC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C)c5cc(Cl)c(=O)cc-5oc34)c2n1.
What is the InChIKey of methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
The InChIKey is JYJWJLRETPCDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN2O5/c1-17-6-3-4-8-19(17)29-20-11-13-26(36)22(31(20)40-28-15-27(37)23(33)14-21(28)29)16-34-24-9-5-7-18-10-12-25(32(38)39-2)35-30(18)24/h3-15,34,36H,16H2,1-2H3.
What are the key properties of methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate has a molecular weight of 551.00 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate is sourced from PubChem (CID 88911688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).