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

C23H17N3O6 — CID 140506681

IUPAC[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1cc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2cnccc2o1
InChIInChI=1S/C23H17N3O6/c1-2-30-23(29)26-18-10-15(31-22(28)14-4-3-8-24-12-14)5-6-16(18)21-11-19(27)17-13-25-9-7-20(17)32-21/h3-13H,2H2,1H3,(H,26,29)
InChIKeyCKELCRZIHRQUOW-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.04
Rot. Bonds5

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

[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate (PubChem CID 140506681) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
PubChem CID140506681
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1cc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2cnccc2o1
InChIInChI=1S/C23H17N3O6/c1-2-30-23(29)26-18-10-15(31-22(28)14-4-3-8-24-12-14)5-6-16(18)21-11-19(27)17-13-25-9-7-20(17)32-21/h3-13H,2H2,1H3,(H,26,29)
InChIKeyCKELCRZIHRQUOW-UHFFFAOYSA-N
XLogP4.04
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
CID 140506652
[4-(ethoxycarbonylamino)-5-(8-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate
CID 140506720
ethyl N-[2-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl]carbamate
CID 123162805
[4-(5,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
CID 140506816
ethyl N-[4-hydroxy-2-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl]carbamate
CID 123316636
ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate
CID 123954199
[4-(5-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506708
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
The IUPAC name of [3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate (CID 140506681) is [3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate is CCOC(=O)Nc1cc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2cnccc2o1.
What is the InChIKey of [3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
The InChIKey is CKELCRZIHRQUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-2-30-23(29)26-18-10-15(31-22(28)14-4-3-8-24-12-14)5-6-16(18)21-11-19(27)17-13-25-9-7-20(17)32-21/h3-13H,2H2,1H3,(H,26,29).
What are the key properties of [3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate has a molecular weight of 431.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 140506681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).