8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid

C33H22ClN3O8 — CID 24872260

About 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid

8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid (PubChem CID 24872260) has the molecular formula C33H22ClN3O8 and a molecular weight of 624.01 g/mol. Its IUPAC name is 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
• PubChem CID: 24872260
• Molecular Formula: C33H22ClN3O8
• Molecular Weight: 624.01 g/mol
• Exact Mass: 623.11
• IUPAC Name: 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
• SMILES: COC(=O)c1ccc(C(=O)O)cc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4ccc(C(=O)O)nc34)c(N)ccc12
• InChI: InChI=1S/C33H22ClN3O8/c1-44-33(43)17-7-5-16(31(39)40)11-19(17)28-18-8-9-23(35)21(30(18)45-27-13-26(38)22(34)12-20(27)28)14-36-24-4-2-3-15-6-10-25(32(41)42)37-29(15)24/h2-13,36H,14,35H2,1H3,(H,39,40)(H,41,42)
• InChIKey: CZKFNXRAPCBSRE-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 182.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.01
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?

The IUPAC name of 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid (CID 24872260) is 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid.

What is the SMILES notation for 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?

The canonical SMILES for 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid is COC(=O)c1ccc(C(=O)O)cc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4ccc(C(=O)O)nc34)c(N)ccc12.

What is the InChIKey of 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?

The InChIKey is CZKFNXRAPCBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClN3O8/c1-44-33(43)17-7-5-16(31(39)40)11-19(17)28-18-8-9-23(35)21(30(18)45-27-13-26(38)22(34)12-20(27)28)14-36-24-4-2-3-15-6-10-25(32(41)42)37-29(15)24/h2-13,36H,14,35H2,1H3,(H,39,40)(H,41,42).

What are the key properties of 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?

8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid has a molecular weight of 624.01 g/mol, XLogP of 6.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid is sourced from PubChem (CID 24872260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).