methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C31H26N4O6 — CID 25135837

IUPACmethyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H26N4O6/c1-41-31(36)29-27(32-23-12-4-2-5-13-23)20-28(21-10-8-16-25(18-21)34(37)38)33(24-14-6-3-7-15-24)30(29)22-11-9-17-26(19-22)35(39)40/h2-19,28,30,32H,20H2,1H3/t28-,30+/m0/s1
InChIKeyJZTQQEFDYZBWAJ-MFMCTBQISA-N
MW550.57 g/mol
LogP6.73
Rot. Bonds8

About methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 25135837) has the molecular formula C31H26N4O6 and a molecular weight of 550.57 g/mol. Its IUPAC name is methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID25135837
Molecular FormulaC31H26N4O6
Molecular Weight550.57 g/mol
Exact Mass550.19
IUPAC Namemethyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H26N4O6/c1-41-31(36)29-27(32-23-12-4-2-5-13-23)20-28(21-10-8-16-25(18-21)34(37)38)33(24-14-6-3-7-15-24)30(29)22-11-9-17-26(19-22)35(39)40/h2-19,28,30,32H,20H2,1H3/t28-,30+/m0/s1
InChIKeyJZTQQEFDYZBWAJ-MFMCTBQISA-N
XLogP6.73
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-anilino-2,6-bis(4-fluorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 44564273
ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 132584896
methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 102193044
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 25135966
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
1,3-dinitrobenzene;methyl benzoate
CID 174443884
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 40962090
methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate
CID 71734741

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 25135837) is methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is JZTQQEFDYZBWAJ-MFMCTBQISA-N. The full InChI is InChI=1S/C31H26N4O6/c1-41-31(36)29-27(32-23-12-4-2-5-13-23)20-28(21-10-8-16-25(18-21)34(37)38)33(24-14-6-3-7-15-24)30(29)22-11-9-17-26(19-22)35(39)40/h2-19,28,30,32H,20H2,1H3/t28-,30+/m0/s1.
What are the key properties of methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 550.57 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 25135837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).