[3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate

C23H17N3O7 — CID 140506693

IUPAC[3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1cc(OC(=O)c2cccnc2)cc(O)c1-c1cc(=O)c2ccncc2o1
InChIInChI=1S/C23H17N3O7/c1-2-31-23(30)26-16-8-14(32-22(29)13-4-3-6-24-11-13)9-18(28)21(16)19-10-17(27)15-5-7-25-12-20(15)33-19/h3-12,28H,2H2,1H3,(H,26,30)
InChIKeyGXWCCZJLCIBVFI-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.74
Rot. Bonds5

About [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate

[3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate (PubChem CID 140506693) has the molecular formula C23H17N3O7 and a molecular weight of 447.40 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
PubChem CID140506693
Molecular FormulaC23H17N3O7
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Name[3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1cc(OC(=O)c2cccnc2)cc(O)c1-c1cc(=O)c2ccncc2o1
InChIInChI=1S/C23H17N3O7/c1-2-31-23(30)26-16-8-14(32-22(29)13-4-3-6-24-11-13)9-18(28)21(16)19-10-17(27)15-5-7-25-12-20(15)33-19/h3-12,28H,2H2,1H3,(H,26,30)
InChIKeyGXWCCZJLCIBVFI-UHFFFAOYSA-N
XLogP3.74
TPSA140.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
The IUPAC name of [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate (CID 140506693) is [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate is CCOC(=O)Nc1cc(OC(=O)c2cccnc2)cc(O)c1-c1cc(=O)c2ccncc2o1.
What is the InChIKey of [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
The InChIKey is GXWCCZJLCIBVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O7/c1-2-31-23(30)26-16-8-14(32-22(29)13-4-3-6-24-11-13)9-18(28)21(16)19-10-17(27)15-5-7-25-12-20(15)33-19/h3-12,28H,2H2,1H3,(H,26,30).
What are the key properties of [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
[3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 140506693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).