[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

C21H22N2O5 — CID 19092596

IUPAC[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(C(C)O)cc2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C21H22N2O5/c1-12(24)15-7-8-23(18(26)10-15)19-16-9-14(11-22)5-6-17(16)28-21(3,4)20(19)27-13(2)25/h5-10,12,19-20,24H,1-4H3
InChIKeyHXGXLEHIVDWXEV-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.47
Rot. Bonds3

About [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (PubChem CID 19092596) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
PubChem CID19092596
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(C(C)O)cc2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C21H22N2O5/c1-12(24)15-7-8-23(18(26)10-15)19-16-9-14(11-22)5-6-17(16)28-21(3,4)20(19)27-13(2)25/h5-10,12,19-20,24H,1-4H3
InChIKeyHXGXLEHIVDWXEV-UHFFFAOYSA-N
XLogP2.47
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (CID 19092596) is [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is CC(=O)OC1C(n2ccc(C(C)O)cc2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is HXGXLEHIVDWXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12(24)15-7-8-23(18(26)10-15)19-16-9-14(11-22)5-6-17(16)28-21(3,4)20(19)27-13(2)25/h5-10,12,19-20,24H,1-4H3.
What are the key properties of [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 382.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 19092596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).