6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid

C31H39N3O4 — CID 101378461

IUPAC6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccc(-c3ccc(CCC(=O)O)nc3CC(C)C)nc2CC(C)C)ccc1C(=O)O
InChIInChI=1S/C31H39N3O4/c1-18(2)15-27-22(9-7-21(32-27)8-14-30(35)36)25-12-10-23(28(33-25)16-19(3)4)26-13-11-24(31(37)38)29(34-26)17-20(5)6/h7,9-13,18-20H,8,14-17H2,1-6H3,(H,35,36)(H,37,38)
InChIKeyPAKOFCMHPZCHAD-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.52
Rot. Bonds12

About 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid

6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid (PubChem CID 101378461) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid
PubChem CID101378461
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccc(-c3ccc(CCC(=O)O)nc3CC(C)C)nc2CC(C)C)ccc1C(=O)O
InChIInChI=1S/C31H39N3O4/c1-18(2)15-27-22(9-7-21(32-27)8-14-30(35)36)25-12-10-23(28(33-25)16-19(3)4)26-13-11-24(31(37)38)29(34-26)17-20(5)6/h7,9-13,18-20H,8,14-17H2,1-6H3,(H,35,36)(H,37,38)
InChIKeyPAKOFCMHPZCHAD-UHFFFAOYSA-N
XLogP6.52
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

2,6-Diphenylisonicotinic acid
CID 3490694
2-Methyl-6-phenylpyridine-3-carboxylic acid
CID 822960
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
2-Methyl-3-quinolinecarboxylic acid
CID 1481999
2-Ethylquinoline-3-carboxylic acid
CID 17933414
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
6-(4-Ethylphenyl)-2-methylnicotinic acid
CID 822964
2-Methyl-6-(1-naphthyl)nicotinic acid
CID 7285292
2-Methyl-6-p-tolylpyridine-3-carboxylic acid
CID 7285295
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
2,6-Dimethylnicotinic acid
CID 11715203
2-Methylquinoline-3-carboxylic acid hydrochloride
CID 16319367

Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid (CID 101378461) is 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid is CC(C)Cc1nc(-c2ccc(-c3ccc(CCC(=O)O)nc3CC(C)C)nc2CC(C)C)ccc1C(=O)O.
What is the InChIKey of 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid?
The InChIKey is PAKOFCMHPZCHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-18(2)15-27-22(9-7-21(32-27)8-14-30(35)36)25-12-10-23(28(33-25)16-19(3)4)26-13-11-24(31(37)38)29(34-26)17-20(5)6/h7,9-13,18-20H,8,14-17H2,1-6H3,(H,35,36)(H,37,38).
What are the key properties of 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid?
6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid has a molecular weight of 517.67 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-(2-carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 101378461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).