2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid

C29H30ClN3O2 — CID 155133758

IUPAC2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid
SMILESCN(c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C29H30ClN3O2/c1-33(27-24(28(34)35)3-2-10-31-27)23-7-5-22(6-8-23)32-26-9-4-21(14-25(26)30)29-15-18-11-19(16-29)13-20(12-18)17-29/h2-10,14,18-20,32H,11-13,15-17H2,1H3,(H,34,35)
InChIKeyLDEIVAMRMNZPBJ-UHFFFAOYSA-N
MW488.03 g/mol
LogP7.41
Rot. Bonds6

About 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid

2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid (PubChem CID 155133758) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid
PubChem CID155133758
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid
SMILESCN(c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C29H30ClN3O2/c1-33(27-24(28(34)35)3-2-10-31-27)23-7-5-22(6-8-23)32-26-9-4-21(14-25(26)30)29-15-18-11-19(16-29)13-20(12-18)17-29/h2-10,14,18-20,32H,11-13,15-17H2,1H3,(H,34,35)
InChIKeyLDEIVAMRMNZPBJ-UHFFFAOYSA-N
XLogP7.41
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid (CID 155133758) is 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid is CN(c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1)c1ncccc1C(=O)O.
What is the InChIKey of 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid?
The InChIKey is LDEIVAMRMNZPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-33(27-24(28(34)35)3-2-10-31-27)23-7-5-22(6-8-23)32-26-9-4-21(14-25(26)30)29-15-18-11-19(16-29)13-20(12-18)17-29/h2-10,14,18-20,32H,11-13,15-17H2,1H3,(H,34,35).
What are the key properties of 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid?
2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid has a molecular weight of 488.03 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155133758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).