ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate

C25H31N3O4 — CID 11844466

IUPACethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(C)c(C#N)c(N(C3CCCCC3)C3CCCCC3)nc2oc1=O
InChIInChI=1S/C25H31N3O4/c1-3-31-24(29)20-14-19-16(2)21(15-26)22(27-23(19)32-25(20)30)28(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h14,17-18H,3-13H2,1-2H3
InChIKeyXOWYBMBRDQMPQZ-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.02
Rot. Bonds5

About ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate

ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate (PubChem CID 11844466) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate
PubChem CID11844466
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nameethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(C)c(C#N)c(N(C3CCCCC3)C3CCCCC3)nc2oc1=O
InChIInChI=1S/C25H31N3O4/c1-3-31-24(29)20-14-19-16(2)21(15-26)22(27-23(19)32-25(20)30)28(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h14,17-18H,3-13H2,1-2H3
InChIKeyXOWYBMBRDQMPQZ-UHFFFAOYSA-N
XLogP5.02
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate (CID 11844466) is ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(C)c(C#N)c(N(C3CCCCC3)C3CCCCC3)nc2oc1=O.
What is the InChIKey of ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate?
The InChIKey is XOWYBMBRDQMPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-3-31-24(29)20-14-19-16(2)21(15-26)22(27-23(19)32-25(20)30)28(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h14,17-18H,3-13H2,1-2H3.
What are the key properties of ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate?
ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-7-(dicyclohexylamino)-5-methyl-2-oxopyrano[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 11844466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).