8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid

C42H29ClN4O7 — CID 58391996

About 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid

8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid (PubChem CID 58391996) has the molecular formula C42H29ClN4O7 and a molecular weight of 737.17 g/mol. Its IUPAC name is 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid
• PubChem CID: 58391996
• Molecular Formula: C42H29ClN4O7
• Molecular Weight: 737.17 g/mol
• Exact Mass: 736.17
• IUPAC Name: 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid
• SMILES: COC(=O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4cccnc34)c-2oc2c(CNc3cccc4ccc(C(=O)O)nc34)c(O)c(Cl)cc12
• InChI: InChI=1S/C42H29ClN4O7/c1-53-42(52)25-11-3-2-10-24(25)35-26-15-17-34(48)28(20-45-31-12-4-7-22-9-6-18-44-36(22)31)39(26)54-40-27(35)19-30(43)38(49)29(40)21-46-32-13-5-8-23-14-16-33(41(50)51)47-37(23)32/h2-19,45-46,49H,20-21H2,1H3,(H,50,51)
• InChIKey: QPCHNIHWVLMERM-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 163.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.17
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid?

The IUPAC name of 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid (CID 58391996) is 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid.

What is the SMILES notation for 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid?

The canonical SMILES for 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid is COC(=O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4cccnc34)c-2oc2c(CNc3cccc4ccc(C(=O)O)nc34)c(O)c(Cl)cc12.

What is the InChIKey of 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid?

The InChIKey is QPCHNIHWVLMERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29ClN4O7/c1-53-42(52)25-11-3-2-10-24(25)35-26-15-17-34(48)28(20-45-31-12-4-7-22-9-6-18-44-36(22)31)39(26)54-40-27(35)19-30(43)38(49)29(40)21-46-32-13-5-8-23-14-16-33(41(50)51)47-37(23)32/h2-19,45-46,49H,20-21H2,1H3,(H,50,51).

What are the key properties of 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid?

8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid has a molecular weight of 737.17 g/mol, XLogP of 8.73, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid is sourced from PubChem (CID 58391996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).