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

C30H32ClN3O2 — CID 155134060

IUPAC2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid
SMILESCN(c1ccc(N(C)c2ncccc2C(=O)O)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C30H32ClN3O2/c1-33(23-6-8-24(9-7-23)34(2)28-25(29(35)36)4-3-11-32-28)27-10-5-22(15-26(27)31)30-16-19-12-20(17-30)14-21(13-19)18-30/h3-11,15,19-21H,12-14,16-18H2,1-2H3,(H,35,36)
InChIKeyVMDCYJQEZISCDK-UHFFFAOYSA-N
MW502.06 g/mol
LogP7.44
Rot. Bonds6

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

2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid (PubChem CID 155134060) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid
PubChem CID155134060
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid
SMILESCN(c1ccc(N(C)c2ncccc2C(=O)O)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C30H32ClN3O2/c1-33(23-6-8-24(9-7-23)34(2)28-25(29(35)36)4-3-11-32-28)27-10-5-22(15-26(27)31)30-16-19-12-20(17-30)14-21(13-19)18-30/h3-11,15,19-21H,12-14,16-18H2,1-2H3,(H,35,36)
InChIKeyVMDCYJQEZISCDK-UHFFFAOYSA-N
XLogP7.44
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid (CID 155134060) is 2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid is CN(c1ccc(N(C)c2ncccc2C(=O)O)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of 2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid?
The InChIKey is VMDCYJQEZISCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-33(23-6-8-24(9-7-23)34(2)28-25(29(35)36)4-3-11-32-28)27-10-5-22(15-26(27)31)30-16-19-12-20(17-30)14-21(13-19)18-30/h3-11,15,19-21H,12-14,16-18H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid?
2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid has a molecular weight of 502.06 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155134060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).