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

C33H24N2O6 — CID 88911617

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 Name: methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
• PubChem CID: 88911617
• Molecular Formula: C33H24N2O6
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.16
• IUPAC Name: methyl 8-[[9-(2-formylphenyl)-3-hydroxy-7-methyl-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
• SMILES: COC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C=O)c5cc(C)c(=O)cc-5oc34)c2n1
• InChI: 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
• InChIKey: NQFKNPZGROJCHD-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

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).