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

C30H32ClN3O2 — CID 155133643

IUPACmethyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate
SMILESCN(C1=CC=CC(=C1)NC2=C(C=C(C=C2)C34CC5CC(C3)CC(C5)C4)Cl)C6=C(C=CC=N6)C(=O)OC
InChIInChI=1S/C30H32ClN3O2/c1-34(28-25(29(35)36-2)7-4-10-32-28)24-6-3-5-23(15-24)33-27-9-8-22(14-26(27)31)30-16-19-11-20(17-30)13-21(12-19)18-30/h3-10,14-15,19-21,33H,11-13,16-18H2,1-2H3
InChIKeyQEXYHKFRARTONY-UHFFFAOYSA-N
MW502.00 g/mol
LogP8.30
Rot. Bonds7

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

methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate (PubChem CID 155133643) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.00 g/mol. Its IUPAC name is methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate
PubChem CID155133643
Molecular FormulaC30H32ClN3O2
Molecular Weight502.00 g/mol
Exact Mass501.22
IUPAC Namemethyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate
SMILESCN(C1=CC=CC(=C1)NC2=C(C=C(C=C2)C34CC5CC(C3)CC(C5)C4)Cl)C6=C(C=CC=N6)C(=O)OC
InChIInChI=1S/C30H32ClN3O2/c1-34(28-25(29(35)36-2)7-4-10-32-28)24-6-3-5-23(15-24)33-27-9-8-22(14-26(27)31)30-16-19-11-20(17-30)13-21(12-19)18-30/h3-10,14-15,19-21,33H,11-13,16-18H2,1-2H3
InChIKeyQEXYHKFRARTONY-UHFFFAOYSA-N
XLogP8.30
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity751

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-chloro-6-(4-{[(4-isopropylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54579996
2-(4-Benzoyl-2-chloroanilino)pyridine-3-carboxylic acid
CID 172457101
Ethyl 6-[[5-carbamoyl-4-(2-chloroanilino)-2-pyridinyl]amino]pyridine-3-carboxylate
CID 172458887
Methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 60100700
Methyl 4-[[5-tert-butyl-2-(5-chloro-2-fluorophenyl)pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 60101306
Methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211388
Methyl 4-[[6-(5-chloro-2-fluorophenyl)-3-propan-2-yl-2-pyridinyl]amino]pyridine-3-carboxylate
CID 118211484
Methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate
CID 118219042
2-[3-[4-(1-Adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 155133562
Methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 155133681
Methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 155133687
methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 155133727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate (CID 155133643) is methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate is CN(C1=CC=CC(=C1)NC2=C(C=C(C=C2)C34CC5CC(C3)CC(C5)C4)Cl)C6=C(C=CC=N6)C(=O)OC.
What is the InChIKey of methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate?
The InChIKey is QEXYHKFRARTONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-34(28-25(29(35)36-2)7-4-10-32-28)24-6-3-5-23(15-24)33-27-9-8-22(14-26(27)31)30-16-19-11-20(17-30)13-21(12-19)18-30/h3-10,14-15,19-21,33H,11-13,16-18H2,1-2H3.
What are the key properties of methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate?
methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate has a molecular weight of 502.00 g/mol, XLogP of 8.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate is sourced from PubChem (CID 155133643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).