4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid

C25H23N3O3 — CID 18318303

IUPAC4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C#N)cc2)C(C(=O)NC/C=C/c2ccccc2)=C(C)N1
InChIInChI=1S/C25H23N3O3/c1-16-21(24(29)27-14-6-9-18-7-4-3-5-8-18)23(22(25(30)31)17(2)28-16)20-12-10-19(15-26)11-13-20/h3-13,23,28H,14H2,1-2H3,(H,27,29)(H,30,31)/b9-6+
InChIKeyYQUQKICQFBVUPC-RMKNXTFCSA-N
MW413.48 g/mol
LogP3.71
Rot. Bonds6

About 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid

4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 18318303) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID18318303
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C#N)cc2)C(C(=O)NC/C=C/c2ccccc2)=C(C)N1
InChIInChI=1S/C25H23N3O3/c1-16-21(24(29)27-14-6-9-18-7-4-3-5-8-18)23(22(25(30)31)17(2)28-16)20-12-10-19(15-26)11-13-20/h3-13,23,28H,14H2,1-2H3,(H,27,29)(H,30,31)/b9-6+
InChIKeyYQUQKICQFBVUPC-RMKNXTFCSA-N
XLogP3.71
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chlorophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid
CID 9910160
Methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10674896
2-[3-(4-Phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid
CID 15986831
(2S,4R)-2-butyl-6-[4-(4-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
CID 10720740
2-Benzyl-4-(2-cyano-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557699
ethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
CID 118731816
6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylic acid
CID 267175
6-Amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
CID 3623302
2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 9846853
2-cyanoethyl 2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 18318285
4-(2-fluorophenyl)-2-methyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylic acid
CID 20130234
2,6-Dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70156415

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid (CID 18318303) is 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(C#N)cc2)C(C(=O)NC/C=C/c2ccccc2)=C(C)N1.
What is the InChIKey of 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is YQUQKICQFBVUPC-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-21(24(29)27-14-6-9-18-7-4-3-5-8-18)23(22(25(30)31)17(2)28-16)20-12-10-19(15-26)11-13-20/h3-13,23,28H,14H2,1-2H3,(H,27,29)(H,30,31)/b9-6+.
What are the key properties of 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid?
4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 18318303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).