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

C44H30N4O10 — CID 89175147

IUPAC8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1-c1c2ccc(=O)c(CNc3cccc4ccc(C(=O)O)nc34)c-2oc2c(CNc3cccc4ccc(C=O)nc34)c(O)ccc12
InChIInChI=1S/C44H30N4O10/c1-57-44(56)26-12-9-24(42(52)53)18-29(26)37-27-13-16-35(50)30(19-45-32-6-2-4-22-8-11-25(21-49)47-38(22)32)40(27)58-41-28(37)14-17-36(51)31(41)20-46-33-7-3-5-23-10-15-34(43(54)55)48-39(23)33/h2-18,21,45-46,50H,19-20H2,1H3,(H,52,53)(H,54,55)
InChIKeyTUFZLADELFIRBU-UHFFFAOYSA-N
MW774.74 g/mol
LogP7.59
Rot. Bonds11

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

8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid (PubChem CID 89175147) has the molecular formula C44H30N4O10 and a molecular weight of 774.74 g/mol. Its IUPAC name is 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
PubChem CID89175147
Molecular FormulaC44H30N4O10
Molecular Weight774.74 g/mol
Exact Mass774.20
IUPAC Name8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1-c1c2ccc(=O)c(CNc3cccc4ccc(C(=O)O)nc34)c-2oc2c(CNc3cccc4ccc(C=O)nc34)c(O)ccc12
InChIInChI=1S/C44H30N4O10/c1-57-44(56)26-12-9-24(42(52)53)18-29(26)37-27-13-16-35(50)30(19-45-32-6-2-4-22-8-11-25(21-49)47-38(22)32)40(27)58-41-28(37)14-17-36(51)31(41)20-46-33-7-3-5-23-10-15-34(43(54)55)48-39(23)33/h2-18,21,45-46,50H,19-20H2,1H3,(H,52,53)(H,54,55)
InChIKeyTUFZLADELFIRBU-UHFFFAOYSA-N
XLogP7.59
TPSA218.25 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.74
LogP ≤ 57.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

Analyze 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid with MolForge

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Related Compounds

2-{2-Chloro-6-hydroxy-5-[2-methylquinolin-8-ylaminomethyl]-3-oxo-3H-xanthen-9-yl}benzoic acid FL
CID 6603688
Saquinavir & Calanolide A
CID 474556
Saquinavir & Costatolide
CID 474567
4,5-Diaminofluorescein-2-{2-chloro-6-hydroxy-5-[((2-methylquinolin-8-yl)(nitroso)amino)-methyl]-3-oxo-3H-xanthen-9-yl}-benzoic acid
CID 6603692
2-[2-Chloro-6-hydroxy-3-oxo-5-(quinolin-8-ylaminomethyl)-3h-xanthen-9-yl]benzoic acid
CID 24871774
2-[6-Hydroxy-3-oxo-4,5-bis-(quinolin-8-ylaminomethyl)-3h-xanthen-9-yl]benzoic acid
CID 58391945
2-[2-Chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 24871773
2-[2-Chloro-6-hydroxy-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 57544328
2-{2-Chloro-6-hydroxy-5-[(2-methyl-quinolin-8-ylamino)-methyl]-3-oxo-3H-xanthen-9-yl}-benzoic acid, copper (II) chloride
CID 6603687
4-[2-Chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 24871649
2-[5-[[(2-Benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
CID 24871770
2-[5-[[(2-Acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
CID 24871771

Frequently Asked Questions

What is the IUPAC name of 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?
The IUPAC name of 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid (CID 89175147) is 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?
The canonical SMILES for 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid is COC(=O)c1ccc(C(=O)O)cc1-c1c2ccc(=O)c(CNc3cccc4ccc(C(=O)O)nc34)c-2oc2c(CNc3cccc4ccc(C=O)nc34)c(O)ccc12.
What is the InChIKey of 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?
The InChIKey is TUFZLADELFIRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O10/c1-57-44(56)26-12-9-24(42(52)53)18-29(26)37-27-13-16-35(50)30(19-45-32-6-2-4-22-8-11-25(21-49)47-38(22)32)40(27)58-41-28(37)14-17-36(51)31(41)20-46-33-7-3-5-23-10-15-34(43(54)55)48-39(23)33/h2-18,21,45-46,50H,19-20H2,1H3,(H,52,53)(H,54,55).
What are the key properties of 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?
8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid has a molecular weight of 774.74 g/mol, XLogP of 7.59, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid is sourced from PubChem (CID 89175147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).