ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate

C19H23N3O2 — CID 7336397

IUPACethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(N)C(C#N)[C@H]1c1c(C)cc(C)cc1C
InChIInChI=1S/C19H23N3O2/c1-6-24-19(23)16-13(5)22-18(21)14(9-20)17(16)15-11(3)7-10(2)8-12(15)4/h7-8,14,17H,6H2,1-5H3,(H2,21,22)/t14?,17-/m0/s1
InChIKeyOOQVZYADKQIALV-JRZJBTRGSA-N
MW325.41 g/mol
LogP3.04
Rot. Bonds3

About ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate

ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 7336397) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID7336397
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Nameethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(N)C(C#N)[C@H]1c1c(C)cc(C)cc1C
InChIInChI=1S/C19H23N3O2/c1-6-24-19(23)16-13(5)22-18(21)14(9-20)17(16)15-11(3)7-10(2)8-12(15)4/h7-8,14,17H,6H2,1-5H3,(H2,21,22)/t14?,17-/m0/s1
InChIKeyOOQVZYADKQIALV-JRZJBTRGSA-N
XLogP3.04
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
CID 123983825
ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 90712151
ethyl (4S)-6-methyl-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1202613
ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate
CID 91422778
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 7109469
ethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651742
ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
CID 97037283
ethyl 6,8-dimethylquinoline-2-carboxylate
CID 102310352
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 90814243

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate (CID 7336397) is ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N=C(N)C(C#N)[C@H]1c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is OOQVZYADKQIALV-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-6-24-19(23)16-13(5)22-18(21)14(9-20)17(16)15-11(3)7-10(2)8-12(15)4/h7-8,14,17H,6H2,1-5H3,(H2,21,22)/t14?,17-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate?
ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 7336397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).