3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C39H46N4O6 — CID 91214368

IUPAC3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(/C=N/CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)N=C(CC)C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H46N4O6/c1-4-32-35(37(44)48-3)34(28-17-19-31(20-18-28)43(46)47)36(38(45)49-5-2)33(41-32)27-40-23-12-24-42-25-21-39(22-26-42,29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-20,27,33-36H,4-5,12,21-26H2,1-3H3/b40-27+
InChIKeyRWNSDGPBGFQJTD-WOQJSSNBSA-N
MW666.82 g/mol
LogP6.42
Rot. Bonds13

About 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 91214368) has the molecular formula C39H46N4O6 and a molecular weight of 666.82 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID91214368
Molecular FormulaC39H46N4O6
Molecular Weight666.82 g/mol
Exact Mass666.34
IUPAC Name3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(/C=N/CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)N=C(CC)C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H46N4O6/c1-4-32-35(37(44)48-3)34(28-17-19-31(20-18-28)43(46)47)36(38(45)49-5-2)33(41-32)27-40-23-12-24-42-25-21-39(22-26-42,29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-20,27,33-36H,4-5,12,21-26H2,1-3H3/b40-27+
InChIKeyRWNSDGPBGFQJTD-WOQJSSNBSA-N
XLogP6.42
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57296298
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91931164
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
CID 159347263
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
CID 160647575
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
CID 56972175
2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 20642224
N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide
CID 90747966
5-N-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91933253
methyl 3-[3-[4-(4-methoxyphenyl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 12988925
methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate
CID 15462007
methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate
CID 91309693

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 91214368) is 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(/C=N/CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)N=C(CC)C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is RWNSDGPBGFQJTD-WOQJSSNBSA-N. The full InChI is InChI=1S/C39H46N4O6/c1-4-32-35(37(44)48-3)34(28-17-19-31(20-18-28)43(46)47)36(38(45)49-5-2)33(41-32)27-40-23-12-24-42-25-21-39(22-26-42,29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-20,27,33-36H,4-5,12,21-26H2,1-3H3/b40-27+.
What are the key properties of 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 666.82 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-[3-(4,4-diphenylpiperidin-1-yl)propyliminomethyl]-6-ethyl-4-(4-nitrophenyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91214368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).