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

C23H26N2O6 — CID 19092524

IUPAC[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(C(O)CCCO)cc2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C23H26N2O6/c1-14(27)30-22-21(17-11-15(13-24)6-7-19(17)31-23(22,2)3)25-9-8-16(12-20(25)29)18(28)5-4-10-26/h6-9,11-12,18,21-22,26,28H,4-5,10H2,1-3H3
InChIKeyHYWSHGIFDAUYEU-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.22
Rot. Bonds6

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

[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (PubChem CID 19092524) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
PubChem CID19092524
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(C(O)CCCO)cc2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C23H26N2O6/c1-14(27)30-22-21(17-11-15(13-24)6-7-19(17)31-23(22,2)3)25-9-8-16(12-20(25)29)18(28)5-4-10-26/h6-9,11-12,18,21-22,26,28H,4-5,10H2,1-3H3
InChIKeyHYWSHGIFDAUYEU-UHFFFAOYSA-N
XLogP2.22
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (CID 19092524) is [6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is CC(=O)OC1C(n2ccc(C(O)CCCO)cc2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of [6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is HYWSHGIFDAUYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-14(27)30-22-21(17-11-15(13-24)6-7-19(17)31-23(22,2)3)25-9-8-16(12-20(25)29)18(28)5-4-10-26/h6-9,11-12,18,21-22,26,28H,4-5,10H2,1-3H3.
What are the key properties of [6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 426.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 19092524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).