1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate

C27H22N4O6 — CID 172928174

IUPAC1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2ccccc2n(/N=C/c2ccccc2)c1=O.Nn1c(=O)cc(O)c2ccccc21
InChIInChI=1S/C18H14N2O4.C9H8N2O2/c1-24-18(23)15-16(21)13-9-5-6-10-14(13)20(17(15)22)19-11-12-7-3-2-4-8-12;10-11-7-4-2-1-3-6(7)8(12)5-9(11)13/h2-11,21H,1H3;1-5,12H,10H2/b19-11+;
InChIKeyIWICGDQJCDSFEG-YLFUTEQJSA-N
MW498.50 g/mol
LogP2.80
Rot. Bonds3

About 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate

1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate (PubChem CID 172928174) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate
PubChem CID172928174
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Name1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2ccccc2n(/N=C/c2ccccc2)c1=O.Nn1c(=O)cc(O)c2ccccc21
InChIInChI=1S/C18H14N2O4.C9H8N2O2/c1-24-18(23)15-16(21)13-9-5-6-10-14(13)20(17(15)22)19-11-12-7-3-2-4-8-12;10-11-7-4-2-1-3-6(7)8(12)5-9(11)13/h2-11,21H,1H3;1-5,12H,10H2/b19-11+;
InChIKeyIWICGDQJCDSFEG-YLFUTEQJSA-N
XLogP2.80
TPSA149.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate?
The IUPAC name of 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate (CID 172928174) is 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate?
The canonical SMILES for 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate is COC(=O)c1c(O)c2ccccc2n(/N=C/c2ccccc2)c1=O.Nn1c(=O)cc(O)c2ccccc21.
What is the InChIKey of 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate?
The InChIKey is IWICGDQJCDSFEG-YLFUTEQJSA-N. The full InChI is InChI=1S/C18H14N2O4.C9H8N2O2/c1-24-18(23)15-16(21)13-9-5-6-10-14(13)20(17(15)22)19-11-12-7-3-2-4-8-12;10-11-7-4-2-1-3-6(7)8(12)5-9(11)13/h2-11,21H,1H3;1-5,12H,10H2/b19-11+;.
What are the key properties of 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate?
1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxyquinolin-2-one;methyl 1-[(E)-benzylideneamino]-4-hydroxy-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 172928174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).