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

C45H33N5O9 — CID 123975042

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

2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide (PubChem CID 123975042) has the molecular formula C45H33N5O9 and a molecular weight of 787.79 g/mol. Its IUPAC name is 2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide.

Molecular Properties

• Compound Name: 2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide
• PubChem CID: 123975042
• Molecular Formula: C45H33N5O9
• Molecular Weight: 787.79 g/mol
• Exact Mass: 787.23
• IUPAC Name: 2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide
• SMILES: COC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(N)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.O=C=O
• InChI: InChI=1S/C44H33N5O7.CO2/c1-23(50)33-18-13-24-7-5-11-34(39(24)48-33)46-21-30-32(45)17-15-28-38(26-9-3-4-10-27(26)43(52)53)29-16-20-37(51)31(42(29)56-41(28)30)22-47-35-12-6-8-25-14-19-36(44(54)55-2)49-40(25)35;2-1-3/h3-20,46-47H,21-22,45H2,1-2H3,(H,52,53)
• InChIKey: DKTGCRDDGYCXQJ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 220.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.79
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide (CID 123975042) is 2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide.

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

The canonical SMILES for 2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide is COC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(N)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.O=C=O.

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

The InChIKey is DKTGCRDDGYCXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5O7.CO2/c1-23(50)33-18-13-24-7-5-11-34(39(24)48-33)46-21-30-32(45)17-15-28-38(26-9-3-4-10-27(26)43(52)53)29-16-20-37(51)31(42(29)56-41(28)30)22-47-35-12-6-8-25-14-19-36(44(54)55-2)49-40(25)35;2-1-3/h3-20,46-47H,21-22,45H2,1-2H3,(H,52,53);.

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

2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide has a molecular weight of 787.79 g/mol, XLogP of 7.57, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide is sourced from PubChem (CID 123975042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).