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

C33H24N2O6 — CID 88911617

IUPACmethyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C=O)c5cc(C)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C33H24N2O6/c1-18-14-23-29(15-28(18)38)41-32-22(30(23)21-8-4-3-6-20(21)17-36)11-13-27(37)24(32)16-34-25-9-5-7-19-10-12-26(33(39)40-2)35-31(19)25/h3-15,17,34,37H,16H2,1-2H3
InChIKeyNQFKNPZGROJCHD-UHFFFAOYSA-N
MW544.56 g/mol
LogP6.34
Rot. Bonds6

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

methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate (PubChem CID 88911617) has the molecular formula C33H24N2O6 and a molecular weight of 544.56 g/mol. Its IUPAC name is methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
PubChem CID88911617
Molecular FormulaC33H24N2O6
Molecular Weight544.56 g/mol
Exact Mass544.16
IUPAC Namemethyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C=O)c5cc(C)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C33H24N2O6/c1-18-14-23-29(15-28(18)38)41-32-22(30(23)21-8-4-3-6-20(21)17-36)11-13-27(37)24(32)16-34-25-9-5-7-19-10-12-26(33(39)40-2)35-31(19)25/h3-15,17,34,37H,16H2,1-2H3
InChIKeyNQFKNPZGROJCHD-UHFFFAOYSA-N
XLogP6.34
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-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

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
The IUPAC name of methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate (CID 88911617) is methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
The canonical SMILES for methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate is COC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C=O)c5cc(C)c(=O)cc-5oc34)c2n1.
What is the InChIKey of methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
The InChIKey is NQFKNPZGROJCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O6/c1-18-14-23-29(15-28(18)38)41-32-22(30(23)21-8-4-3-6-20(21)17-36)11-13-27(37)24(32)16-34-25-9-5-7-19-10-12-26(33(39)40-2)35-31(19)25/h3-15,17,34,37H,16H2,1-2H3.
What are the key properties of methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate has a molecular weight of 544.56 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate is sourced from PubChem (CID 88911617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).