methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C33H32N2O2 — CID 122202230

IUPACmethyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@H](c2ccccc2)N(c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C33H32N2O2/c1-23-14-18-27(19-15-23)34-29-22-30(25-10-6-4-7-11-25)35(28-20-16-24(2)17-21-28)32(31(29)33(36)37-3)26-12-8-5-9-13-26/h4-21,30,32,34H,22H2,1-3H3/t30-,32+/m0/s1
InChIKeyMSPGHAKDMQDMHJ-XDFJSJKPSA-N
MW488.63 g/mol
LogP7.54
Rot. Bonds6

About methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 122202230) has the molecular formula C33H32N2O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID122202230
Molecular FormulaC33H32N2O2
Molecular Weight488.63 g/mol
Exact Mass488.25
IUPAC Namemethyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@H](c2ccccc2)N(c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C33H32N2O2/c1-23-14-18-27(19-15-23)34-29-22-30(25-10-6-4-7-11-25)35(28-20-16-24(2)17-21-28)32(31(29)33(36)37-3)26-12-8-5-9-13-26/h4-21,30,32,34H,22H2,1-3H3/t30-,32+/m0/s1
InChIKeyMSPGHAKDMQDMHJ-XDFJSJKPSA-N
XLogP7.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 74392398
methyl (2S,6R)-4-anilino-2,6-bis(4-fluorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 122202229
methyl 4-anilino-2,6-bis(4-fluorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 44564273
ethyl 4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 85469613
tert-butyl (2R,6S)-4-anilino-1,2,6-triphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 132584893
prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 25135966
methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 122183202
ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 132584904
ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 141406180
ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 132584896
methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 25135837
(2S,5R)-1-(4-methylphenyl)-2,5-diphenylpyrrolidin-3-one
CID 101124325

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 122202230) is methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=C(Nc2ccc(C)cc2)C[C@@H](c2ccccc2)N(c2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is MSPGHAKDMQDMHJ-XDFJSJKPSA-N. The full InChI is InChI=1S/C33H32N2O2/c1-23-14-18-27(19-15-23)34-29-22-30(25-10-6-4-7-11-25)35(28-20-16-24(2)17-21-28)32(31(29)33(36)37-3)26-12-8-5-9-13-26/h4-21,30,32,34H,22H2,1-3H3/t30-,32+/m0/s1.
What are the key properties of methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 122202230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).