(4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile

C17H17N3O — CID 7392623

IUPAC(4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCCOc1ccc([C@H]2C(C#N)=C(C)N=C(C)C2C#N)cc1
InChIInChI=1S/C17H17N3O/c1-4-21-14-7-5-13(6-8-14)17-15(9-18)11(2)20-12(3)16(17)10-19/h5-8,15,17H,4H2,1-3H3/t15?,17-/m1/s1
InChIKeyJIPAWTPLGCPKOS-OMOCHNIRSA-N
MW279.34 g/mol
LogP3.58
Rot. Bonds3

About (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile

(4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 7392623) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID7392623
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCCOc1ccc([C@H]2C(C#N)=C(C)N=C(C)C2C#N)cc1
InChIInChI=1S/C17H17N3O/c1-4-21-14-7-5-13(6-8-14)17-15(9-18)11(2)20-12(3)16(17)10-19/h5-8,15,17H,4H2,1-3H3/t15?,17-/m1/s1
InChIKeyJIPAWTPLGCPKOS-OMOCHNIRSA-N
XLogP3.58
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethoxy-1H-indazol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
CID 91016224
4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4626184
(4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide
CID 6983754
tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate
CID 91107843
6-amino-4-(4-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3739288
(4S)-6-amino-4-(4-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 682942
tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate
CID 90711434
3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide
CID 91112447
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
7-amino-5-(4-ethoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3154975
(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile
CID 129493041

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile (CID 7392623) is (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile is CCOc1ccc([C@H]2C(C#N)=C(C)N=C(C)C2C#N)cc1.
What is the InChIKey of (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is JIPAWTPLGCPKOS-OMOCHNIRSA-N. The full InChI is InChI=1S/C17H17N3O/c1-4-21-14-7-5-13(6-8-14)17-15(9-18)11(2)20-12(3)16(17)10-19/h5-8,15,17H,4H2,1-3H3/t15?,17-/m1/s1.
What are the key properties of (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile?
(4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 7392623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).