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

C26H32Cl2N2O2 — CID 51051240

IUPAC5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C26H30N2O2.2ClH/c1-17-10-12-19(13-11-17)23-20(16-27)22(15-26(2,3)4)28-21(24(23)25(29)30)14-18-8-6-5-7-9-18;;/h5-13H,14-16,27H2,1-4H3,(H,29,30);2*1H
InChIKeyDHASCSWKIQZEIB-UHFFFAOYSA-N
MW475.46 g/mol
LogP6.24
Rot. Bonds6

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

5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 51051240) has the molecular formula C26H32Cl2N2O2 and a molecular weight of 475.46 g/mol. Its IUPAC name is 5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
PubChem CID51051240
Molecular FormulaC26H32Cl2N2O2
Molecular Weight475.46 g/mol
Exact Mass474.18
IUPAC Name5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C26H30N2O2.2ClH/c1-17-10-12-19(13-11-17)23-20(16-27)22(15-26(2,3)4)28-21(24(23)25(29)30)14-18-8-6-5-7-9-18;;/h5-13H,14-16,27H2,1-4H3,(H,29,30);2*1H
InChIKeyDHASCSWKIQZEIB-UHFFFAOYSA-N
XLogP6.24
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride (CID 51051240) is 5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1.Cl.Cl.
What is the InChIKey of 5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is DHASCSWKIQZEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2.2ClH/c1-17-10-12-19(13-11-17)23-20(16-27)22(15-26(2,3)4)28-21(24(23)25(29)30)14-18-8-6-5-7-9-18;;/h5-13H,14-16,27H2,1-4H3,(H,29,30);2*1H.
What are the key properties of 5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 475.46 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 51051240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).