5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C35H40N4O6 — CID 69492439

IUPAC5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C35H40N4O6/c1-5-45-33(40)29-24(2)36-35(3,31(34(41)44-4)30(29)27-17-12-18-28(23-27)39(42)43)38-21-19-37(20-22-38)32(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-18,23,30-32,36H,5,19-22H2,1-4H3
InChIKeyVQGQPBHAOJTEKY-UHFFFAOYSA-N
MW612.73 g/mol
LogP5.03
Rot. Bonds9

About 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 69492439) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID69492439
Molecular FormulaC35H40N4O6
Molecular Weight612.73 g/mol
Exact Mass612.29
IUPAC Name5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C35H40N4O6/c1-5-45-33(40)29-24(2)36-35(3,31(34(41)44-4)30(29)27-17-12-18-28(23-27)39(42)43)38-21-19-37(20-22-38)32(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-18,23,30-32,36H,5,19-22H2,1-4H3
InChIKeyVQGQPBHAOJTEKY-UHFFFAOYSA-N
XLogP5.03
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 59993586
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 66576446
3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10078532
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 40962090
5-O-ethyl 3-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 2-methoxy-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70474140
3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980432
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 175060204
5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid
CID 67900290
5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25054141

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 69492439) is 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is VQGQPBHAOJTEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6/c1-5-45-33(40)29-24(2)36-35(3,31(34(41)44-4)30(29)27-17-12-18-28(23-27)39(42)43)38-21-19-37(20-22-38)32(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-18,23,30-32,36H,5,19-22H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 612.73 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 69492439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).