5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride

C23H34Cl2N2O2 — CID 51051238

IUPAC5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(CC(C)C)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C23H32N2O2.2ClH/c1-14(2)11-18-21(22(26)27)20(16-9-7-15(3)8-10-16)17(13-24)19(25-18)12-23(4,5)6;;/h7-10,14H,11-13,24H2,1-6H3,(H,26,27);2*1H
InChIKeyLVNKMGWFNTUZTR-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.84
Rot. Bonds6

About 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride

5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 51051238) has the molecular formula C23H34Cl2N2O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride
PubChem CID51051238
Molecular FormulaC23H34Cl2N2O2
Molecular Weight441.44 g/mol
Exact Mass440.20
IUPAC Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(CC(C)C)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C23H32N2O2.2ClH/c1-14(2)11-18-21(22(26)27)20(16-9-7-15(3)8-10-16)17(13-24)19(25-18)12-23(4,5)6;;/h7-10,14H,11-13,24H2,1-6H3,(H,26,27);2*1H
InChIKeyLVNKMGWFNTUZTR-UHFFFAOYSA-N
XLogP5.84
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride (CID 51051238) is 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(CC(C)C)c2C(=O)O)cc1.Cl.Cl.
What is the InChIKey of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is LVNKMGWFNTUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.2ClH/c1-14(2)11-18-21(22(26)27)20(16-9-7-15(3)8-10-16)17(13-24)19(25-18)12-23(4,5)6;;/h7-10,14H,11-13,24H2,1-6H3,(H,26,27);2*1H.
What are the key properties of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride?
5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 441.44 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 51051238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).