methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate

C30H32ClN3O2 — CID 155133638

IUPACmethyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(C)c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1
InChIInChI=1S/C30H32ClN3O2/c1-34(28-25(29(35)36-2)4-3-11-32-28)24-8-6-23(7-9-24)33-27-10-5-22(15-26(27)31)30-16-19-12-20(17-30)14-21(13-19)18-30/h3-11,15,19-21,33H,12-14,16-18H2,1-2H3
InChIKeyDHQVGFCFJPKEGA-UHFFFAOYSA-N
MW502.06 g/mol
LogP7.50
Rot. Bonds6

About methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate

methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate (PubChem CID 155133638) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate
PubChem CID155133638
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Namemethyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(C)c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1
InChIInChI=1S/C30H32ClN3O2/c1-34(28-25(29(35)36-2)4-3-11-32-28)24-8-6-23(7-9-24)33-27-10-5-22(15-26(27)31)30-16-19-12-20(17-30)14-21(13-19)18-30/h3-11,15,19-21,33H,12-14,16-18H2,1-2H3
InChIKeyDHQVGFCFJPKEGA-UHFFFAOYSA-N
XLogP7.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate (CID 155133638) is methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate is COC(=O)c1cccnc1N(C)c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate?
The InChIKey is DHQVGFCFJPKEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-34(28-25(29(35)36-2)4-3-11-32-28)24-8-6-23(7-9-24)33-27-10-5-22(15-26(27)31)30-16-19-12-20(17-30)14-21(13-19)18-30/h3-11,15,19-21,33H,12-14,16-18H2,1-2H3.
What are the key properties of methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate?
methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate has a molecular weight of 502.06 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate is sourced from PubChem (CID 155133638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).