methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate

C28H30N2O3 — CID 102090080

IUPACmethyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H30N2O3/c1-18-5-9-20(10-6-18)24-17-25(29-22-13-15-23(32-3)16-14-22)26(28(31)33-4)27(30-24)21-11-7-19(2)8-12-21/h5-16,24,27,29-30H,17H2,1-4H3/t24-,27+/m0/s1
InChIKeyXBQUFOQGMUJTRK-RPLLCQBOSA-N
MW442.56 g/mol
LogP5.63
Rot. Bonds6

About methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate

methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (PubChem CID 102090080) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
PubChem CID102090080
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Namemethyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H30N2O3/c1-18-5-9-20(10-6-18)24-17-25(29-22-13-15-23(32-3)16-14-22)26(28(31)33-4)27(30-24)21-11-7-19(2)8-12-21/h5-16,24,27,29-30H,17H2,1-4H3/t24-,27+/m0/s1
InChIKeyXBQUFOQGMUJTRK-RPLLCQBOSA-N
XLogP5.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate with MolForge

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Related Compounds

methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 102412082
methyl (2S,6R)-4-anilino-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 102090085
methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 102090086
methyl (2S,6R)-4-anilino-2,6-bis(2-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 102090092
methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 122183202
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
dimethyl 2-(4-methoxyphenyl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 10616481
methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 122202230
N-(4-methoxyphenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866647
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118844
diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 45071499
dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 981497

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (CID 102090080) is methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is COC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The InChIKey is XBQUFOQGMUJTRK-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-18-5-9-20(10-6-18)24-17-25(29-22-13-15-23(32-3)16-14-22)26(28(31)33-4)27(30-24)21-11-7-19(2)8-12-21/h5-16,24,27,29-30H,17H2,1-4H3/t24-,27+/m0/s1.
What are the key properties of methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 102090080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).