5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid

C25H28N2O2 — CID 69442717

IUPAC5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C25H28N2O2/c1-16(2)13-21-20(15-26)23(19-11-9-17(3)10-12-19)24(25(28)29)22(27-21)14-18-7-5-4-6-8-18/h4-12,16H,13-15,26H2,1-3H3,(H,28,29)
InChIKeyWJJRGHZINKBIQF-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.00
Rot. Bonds7

About 5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid

5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid (PubChem CID 69442717) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
PubChem CID69442717
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C25H28N2O2/c1-16(2)13-21-20(15-26)23(19-11-9-17(3)10-12-19)24(25(28)29)22(27-21)14-18-7-5-4-6-8-18/h4-12,16H,13-15,26H2,1-3H3,(H,28,29)
InChIKeyWJJRGHZINKBIQF-UHFFFAOYSA-N
XLogP5.00
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.00
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-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid (CID 69442717) is 5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid is Cc1ccc(-c2c(CN)c(CC(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid?
The InChIKey is WJJRGHZINKBIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-16(2)13-21-20(15-26)23(19-11-9-17(3)10-12-19)24(25(28)29)22(27-21)14-18-7-5-4-6-8-18/h4-12,16H,13-15,26H2,1-3H3,(H,28,29).
What are the key properties of 5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid?
5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-benzyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 69442717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).