(3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile

C17H16N2O3 — CID 11066381

IUPAC(3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](n2ccccc2=O)[C@@H]1O
InChIInChI=1S/C17H16N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h3-9,15-16,21H,1-2H3/t15-,16-/m0/s1
InChIKeyMMSFHQSHXRMPLJ-HOTGVXAUSA-N
MW296.33 g/mol
LogP1.84
Rot. Bonds1

About (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile

(3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 11066381) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID11066381
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](n2ccccc2=O)[C@@H]1O
InChIInChI=1S/C17H16N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h3-9,15-16,21H,1-2H3/t15-,16-/m0/s1
InChIKeyMMSFHQSHXRMPLJ-HOTGVXAUSA-N
XLogP1.84
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile 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 (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile (CID 11066381) is (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@H](n2ccccc2=O)[C@@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is MMSFHQSHXRMPLJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h3-9,15-16,21H,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 11066381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).