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

C28H30N2O5 — CID 102412082

IUPACmethyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H30N2O5/c1-32-21-11-5-18(6-12-21)24-17-25(29-20-9-15-23(34-3)16-10-20)26(28(31)35-4)27(30-24)19-7-13-22(33-2)14-8-19/h5-16,24,27,29-30H,17H2,1-4H3/t24-,27+/m0/s1
InChIKeyZWRFZASYNDAVPC-RPLLCQBOSA-N
MW474.56 g/mol
LogP5.03
Rot. Bonds8

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

methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (PubChem CID 102412082) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
PubChem CID102412082
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namemethyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H30N2O5/c1-32-21-11-5-18(6-12-21)24-17-25(29-20-9-15-23(34-3)16-10-20)26(28(31)35-4)27(30-24)19-7-13-22(33-2)14-8-19/h5-16,24,27,29-30H,17H2,1-4H3/t24-,27+/m0/s1
InChIKeyZWRFZASYNDAVPC-RPLLCQBOSA-N
XLogP5.03
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-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-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 102090080
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-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 122183202
methyl (2S,6R)-4-anilino-2,6-bis(2-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 102090092
dimethyl 2-(4-methoxyphenyl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 10616481
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103
(2R,5S)-5-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 67874510
diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 45071499
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (CID 102412082) is methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is COC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The InChIKey is ZWRFZASYNDAVPC-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-32-21-11-5-18(6-12-21)24-17-25(29-20-9-15-23(34-3)16-10-20)26(28(31)35-4)27(30-24)19-7-13-22(33-2)14-8-19/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-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 102412082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).