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

C32H28N4O6 — CID 102193044

IUPACmethyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)[C@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H28N4O6/c1-21-29(33-24-9-5-3-6-10-24)28(32(37)42-2)31(23-15-19-27(20-16-23)36(40)41)34(25-11-7-4-8-12-25)30(21)22-13-17-26(18-14-22)35(38)39/h3-21,30-31,33H,1-2H3/t21-,30-,31+/m0/s1
InChIKeyLXNCPQNZDRDCRZ-JDRLREMTSA-N
MW564.60 g/mol
LogP6.98
Rot. Bonds8

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

methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 102193044) has the molecular formula C32H28N4O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID102193044
Molecular FormulaC32H28N4O6
Molecular Weight564.60 g/mol
Exact Mass564.20
IUPAC Namemethyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)[C@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H28N4O6/c1-21-29(33-24-9-5-3-6-10-24)28(32(37)42-2)31(23-15-19-27(20-16-23)36(40)41)34(25-11-7-4-8-12-25)30(21)22-13-17-26(18-14-22)35(38)39/h3-21,30-31,33H,1-2H3/t21-,30-,31+/m0/s1
InChIKeyLXNCPQNZDRDCRZ-JDRLREMTSA-N
XLogP6.98
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 56.98
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

trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 25135837
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101242664
methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
methyl 4-anilino-2,6-bis(4-fluorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 44564273
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate
CID 11296099
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 51578291
methyl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343002

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 102193044) is methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=C(Nc2ccccc2)[C@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is LXNCPQNZDRDCRZ-JDRLREMTSA-N. The full InChI is InChI=1S/C32H28N4O6/c1-21-29(33-24-9-5-3-6-10-24)28(32(37)42-2)31(23-15-19-27(20-16-23)36(40)41)34(25-11-7-4-8-12-25)30(21)22-13-17-26(18-14-22)35(38)39/h3-21,30-31,33H,1-2H3/t21-,30-,31+/m0/s1.
What are the key properties of methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 564.60 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 102193044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).