[4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate

C24H19N3O7 — CID 140506652

IUPAC[4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1cc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2cc(O)c(O)cc2[nH]1
InChIInChI=1S/C24H19N3O7/c1-2-33-24(32)27-17-8-14(34-23(31)13-4-3-7-25-12-13)5-6-15(17)18-10-20(28)16-9-21(29)22(30)11-19(16)26-18/h3-12,29-30H,2H2,1H3,(H,26,28)(H,27,32)
InChIKeyQNUBKYKADANEQI-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.79
Rot. Bonds5

About [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate

[4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate (PubChem CID 140506652) has the molecular formula C24H19N3O7 and a molecular weight of 461.43 g/mol. Its IUPAC name is [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
PubChem CID140506652
Molecular FormulaC24H19N3O7
Molecular Weight461.43 g/mol
Exact Mass461.12
IUPAC Name[4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1cc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2cc(O)c(O)cc2[nH]1
InChIInChI=1S/C24H19N3O7/c1-2-33-24(32)27-17-8-14(34-23(31)13-4-3-7-25-12-13)5-6-15(17)18-10-20(28)16-9-21(29)22(30)11-19(16)26-18/h3-12,29-30H,2H2,1H3,(H,26,28)(H,27,32)
InChIKeyQNUBKYKADANEQI-UHFFFAOYSA-N
XLogP3.79
TPSA150.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
CID 140506816
[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
CID 140506681
ethyl N-[2-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)phenyl]carbamate
CID 123152524
[4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
CID 140506848
[3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
CID 140506693
[4-(ethoxycarbonylamino)-5-(8-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate
CID 140506720
ethyl N-[2-(6,7-difluoro-4-oxo-1H-quinolin-2-yl)-5-hydroxyphenyl]carbamate
CID 66649980
[3-(ethoxycarbonylamino)-5-fluoro-4-(4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506704
[4-(ethoxycarbonylamino)-5-(6-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate
CID 140506658
ethyl N-[2-(5,6-dihydroxy-4-oxo-1H-quinolin-2-yl)-5-hydroxyphenyl]carbamate
CID 66649868
ethyl N-[2-(7,8-difluoro-4-oxo-1H-quinolin-2-yl)-5-hydroxyphenyl]carbamate
CID 66650249
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate (CID 140506652) is [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate is CCOC(=O)Nc1cc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2cc(O)c(O)cc2[nH]1.
What is the InChIKey of [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate?
The InChIKey is QNUBKYKADANEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O7/c1-2-33-24(32)27-17-8-14(34-23(31)13-4-3-7-25-12-13)5-6-15(17)18-10-20(28)16-9-21(29)22(30)11-19(16)26-18/h3-12,29-30H,2H2,1H3,(H,26,28)(H,27,32).
What are the key properties of [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate?
[4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate has a molecular weight of 461.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 140506652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).