[6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate

C23H17N3O7 — CID 140506650

IUPAC[6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1nc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2c(O)cccc2o1
InChIInChI=1S/C23H17N3O7/c1-2-31-23(30)26-21-14(18-11-16(28)20-15(27)6-3-7-17(20)32-18)8-9-19(25-21)33-22(29)13-5-4-10-24-12-13/h3-12,27H,2H2,1H3,(H,25,26,30)
InChIKeyDXOIWOSFVHWGSW-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.74
Rot. Bonds5

About [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate

[6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate (PubChem CID 140506650) has the molecular formula C23H17N3O7 and a molecular weight of 447.40 g/mol. Its IUPAC name is [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate
PubChem CID140506650
Molecular FormulaC23H17N3O7
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Name[6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1nc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2c(O)cccc2o1
InChIInChI=1S/C23H17N3O7/c1-2-31-23(30)26-21-14(18-11-16(28)20-15(27)6-3-7-17(20)32-18)8-9-19(25-21)33-22(29)13-5-4-10-24-12-13/h3-12,27H,2H2,1H3,(H,25,26,30)
InChIKeyDXOIWOSFVHWGSW-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

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Frequently Asked Questions

What is the IUPAC name of [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate?
The IUPAC name of [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate (CID 140506650) is [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate.
What is the SMILES notation for [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate?
The canonical SMILES for [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate is CCOC(=O)Nc1nc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2c(O)cccc2o1.
What is the InChIKey of [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate?
The InChIKey is DXOIWOSFVHWGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O7/c1-2-31-23(30)26-21-14(18-11-16(28)20-15(27)6-3-7-17(20)32-18)8-9-19(25-21)33-22(29)13-5-4-10-24-12-13/h3-12,27H,2H2,1H3,(H,25,26,30).
What are the key properties of [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate?
[6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] 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 [6-(ethoxycarbonylamino)-5-(5-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate is sourced from PubChem (CID 140506650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).