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

C45H31ClN4O10 — CID 123719579

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

2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide (PubChem CID 123719579) has the molecular formula C45H31ClN4O10 and a molecular weight of 823.21 g/mol. Its IUPAC name is 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide.

Molecular Properties

• Compound Name: 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide
• PubChem CID: 123719579
• Molecular Formula: C45H31ClN4O10
• Molecular Weight: 823.21 g/mol
• Exact Mass: 822.17
• IUPAC Name: 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide
• SMILES: COC(=O)c1ccc2cccc(NCc3c(O)c(Cl)cc4c(-c5ccccc5C(=O)O)c5ccc(=O)c(CNc6cccc7ccc(C(C)=O)nc67)c-5oc34)c2n1.O=C=O
• InChI: InChI=1S/C44H31ClN4O8.CO2/c1-22(50)32-16-13-23-7-5-11-33(38(23)48-32)46-20-29-36(51)18-15-27-37(25-9-3-4-10-26(25)43(53)54)28-19-31(45)40(52)30(42(28)57-41(27)29)21-47-34-12-6-8-24-14-17-35(44(55)56-2)49-39(24)34;2-1-3/h3-19,46-47,52H,20-21H2,1-2H3,(H,53,54)
• InChIKey: CPWQGUAXNKURCF-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 215.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.21
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide?

The IUPAC name of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide (CID 123719579) is 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide.

What is the SMILES notation for 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide?

The canonical SMILES for 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide is COC(=O)c1ccc2cccc(NCc3c(O)c(Cl)cc4c(-c5ccccc5C(=O)O)c5ccc(=O)c(CNc6cccc7ccc(C(C)=O)nc67)c-5oc34)c2n1.O=C=O.

What is the InChIKey of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide?

The InChIKey is CPWQGUAXNKURCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31ClN4O8.CO2/c1-22(50)32-16-13-23-7-5-11-33(38(23)48-32)46-20-29-36(51)18-15-27-37(25-9-3-4-10-26(25)43(53)54)28-19-31(45)40(52)30(42(28)57-41(27)29)21-47-34-12-6-8-24-14-17-35(44(55)56-2)49-39(24)34;2-1-3/h3-19,46-47,52H,20-21H2,1-2H3,(H,53,54);.

What are the key properties of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide?

2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide has a molecular weight of 823.21 g/mol, XLogP of 8.35, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide is sourced from PubChem (CID 123719579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).