2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid

C29H31N3O2 — CID 155133563

IUPAC2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid
SMILESCc1cc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(Nc2ncccc2C(=O)O)c1
InChIInChI=1S/C29H31N3O2/c1-18-9-24(14-25(10-18)32-27-26(28(33)34)3-2-8-30-27)31-23-6-4-22(5-7-23)29-15-19-11-20(16-29)13-21(12-19)17-29/h2-10,14,19-21,31H,11-13,15-17H2,1H3,(H,30,32)(H,33,34)
InChIKeyABUHUTSYVFJXFB-UHFFFAOYSA-N
MW453.59 g/mol
LogP7.04
Rot. Bonds6

About 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid

2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid (PubChem CID 155133563) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid
PubChem CID155133563
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid
SMILESCc1cc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(Nc2ncccc2C(=O)O)c1
InChIInChI=1S/C29H31N3O2/c1-18-9-24(14-25(10-18)32-27-26(28(33)34)3-2-8-30-27)31-23-6-4-22(5-7-23)29-15-19-11-20(16-29)13-21(12-19)17-29/h2-10,14,19-21,31H,11-13,15-17H2,1H3,(H,30,32)(H,33,34)
InChIKeyABUHUTSYVFJXFB-UHFFFAOYSA-N
XLogP7.04
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid (CID 155133563) is 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid is Cc1cc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(Nc2ncccc2C(=O)O)c1.
What is the InChIKey of 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid?
The InChIKey is ABUHUTSYVFJXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-18-9-24(14-25(10-18)32-27-26(28(33)34)3-2-8-30-27)31-23-6-4-22(5-7-23)29-15-19-11-20(16-29)13-21(12-19)17-29/h2-10,14,19-21,31H,11-13,15-17H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid?
2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid has a molecular weight of 453.59 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-adamantyl)anilino]-5-methylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155133563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).