5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C19H22Cl2N2O3 — CID 69023753

IUPAC5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2c(Cl)cccc2Cl)C1(C(=O)O)C(C)C
InChIInChI=1S/C19H22Cl2N2O3/c1-10(2)19(18(24)25)15(9-26-4)23-11(3)12(8-22)17(19)16-13(20)6-5-7-14(16)21/h5-7,10,15,17,23H,9H2,1-4H3,(H,24,25)
InChIKeyQMLCSPFKZBGYIF-UHFFFAOYSA-N
MW397.30 g/mol
LogP4.22
Rot. Bonds5

About 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid

5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69023753) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69023753
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Name5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2c(Cl)cccc2Cl)C1(C(=O)O)C(C)C
InChIInChI=1S/C19H22Cl2N2O3/c1-10(2)19(18(24)25)15(9-26-4)23-11(3)12(8-22)17(19)16-13(20)6-5-7-14(16)21/h5-7,10,15,17,23H,9H2,1-4H3,(H,24,25)
InChIKeyQMLCSPFKZBGYIF-UHFFFAOYSA-N
XLogP4.22
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69023706
4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69024264
4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69023359
4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69022190
4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68804201
3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69023339
5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69021989
4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68797380
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69021679
5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68803529
5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68803503
2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 70634810

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69023753) is 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid is COCC1NC(C)=C(C#N)C(c2c(Cl)cccc2Cl)C1(C(=O)O)C(C)C.
What is the InChIKey of 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is QMLCSPFKZBGYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c1-10(2)19(18(24)25)15(9-26-4)23-11(3)12(8-22)17(19)16-13(20)6-5-7-14(16)21/h5-7,10,15,17,23H,9H2,1-4H3,(H,24,25).
What are the key properties of 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 397.30 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69023753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).