propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate

C22H22N2O4 — CID 90814243

IUPACpropyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C(C#N)[C@H]1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C22H22N2O4/c1-5-9-27-22(26)19-14(4)24-13(3)17(11-23)20(19)16-8-6-7-15-18(25)10-12(2)28-21(15)16/h6-8,10,17,20H,5,9H2,1-4H3/t17?,20-/m1/s1
InChIKeyDNACASUEYHZLEI-UUSAFJCLSA-N
MW378.43 g/mol
LogP4.03
Rot. Bonds4

About propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate

propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 90814243) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
PubChem CID90814243
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namepropyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C(C#N)[C@H]1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C22H22N2O4/c1-5-9-27-22(26)19-14(4)24-13(3)17(11-23)20(19)16-8-6-7-15-18(25)10-12(2)28-21(15)16/h6-8,10,17,20H,5,9H2,1-4H3/t17?,20-/m1/s1
InChIKeyDNACASUEYHZLEI-UUSAFJCLSA-N
XLogP4.03
TPSA92.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91320214
propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 90847959
ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate
CID 90722936
propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91248982
methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91407632
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
CID 90873146
ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
CID 66992017
cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
CID 91573821
3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91408785
4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile
CID 91421147
8-(6-acetyl-2-amino-7-methyl-4-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidin-5-yl)-2-methylchromen-4-one
CID 91145888
3-O-methyl 5-O-[2-(N-methylanilino)ethyl] 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54251205

Frequently Asked Questions

What is the IUPAC name of propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate (CID 90814243) is propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate is CCCOC(=O)C1=C(C)N=C(C)C(C#N)[C@H]1c1cccc2c(=O)cc(C)oc12.
What is the InChIKey of propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is DNACASUEYHZLEI-UUSAFJCLSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-5-9-27-22(26)19-14(4)24-13(3)17(11-23)20(19)16-8-6-7-15-18(25)10-12(2)28-21(15)16/h6-8,10,17,20H,5,9H2,1-4H3/t17?,20-/m1/s1.
What are the key properties of propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 90814243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).