(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile

C15H14ClN3O — CID 6956939

IUPAC(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)N=C(N)C(C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C15H14ClN3O/c1-8-13(9(2)20)14(11(7-17)15(18)19-8)10-5-3-4-6-12(10)16/h3-6,11,14H,1-2H3,(H2,18,19)/t11?,14-/m0/s1
InChIKeyGVVTWGYREUGHPM-IAXJKZSUSA-N
MW287.75 g/mol
LogP2.80
Rot. Bonds2

About (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile

(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile (PubChem CID 6956939) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
PubChem CID6956939
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)N=C(N)C(C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C15H14ClN3O/c1-8-13(9(2)20)14(11(7-17)15(18)19-8)10-5-3-4-6-12(10)16/h3-6,11,14H,1-2H3,(H2,18,19)/t11?,14-/m0/s1
InChIKeyGVVTWGYREUGHPM-IAXJKZSUSA-N
XLogP2.80
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile (CID 6956939) is (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)N=C(N)C(C#N)[C@@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is GVVTWGYREUGHPM-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-8-13(9(2)20)14(11(7-17)15(18)19-8)10-5-3-4-6-12(10)16/h3-6,11,14H,1-2H3,(H2,18,19)/t11?,14-/m0/s1.
What are the key properties of (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile?
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 287.75 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 6956939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).