tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride

C39H46ClN3O6 — CID 67820118

IUPACtert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
SMILESCC(=O)C1=C(COCCN2CCC(c3ccccc3)(c3ccccc3)CC2)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C39H45N3O6.ClH/c1-27-34(37(44)48-38(3,4)5)36(29-13-12-18-32(25-29)42(45)46)35(28(2)43)33(40-27)26-47-24-23-41-21-19-39(20-22-41,30-14-8-6-9-15-30)31-16-10-7-11-17-31;/h6-18,25,36,40H,19-24,26H2,1-5H3;1H
InChIKeyOVLLOVCYMKLRAV-UHFFFAOYSA-N
MW688.26 g/mol
LogP7.26
Rot. Bonds11

About tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride

tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride (PubChem CID 67820118) has the molecular formula C39H46ClN3O6 and a molecular weight of 688.26 g/mol. Its IUPAC name is tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
PubChem CID67820118
Molecular FormulaC39H46ClN3O6
Molecular Weight688.26 g/mol
Exact Mass687.31
IUPAC Nametert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
SMILESCC(=O)C1=C(COCCN2CCC(c3ccccc3)(c3ccccc3)CC2)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C39H45N3O6.ClH/c1-27-34(37(44)48-38(3,4)5)36(29-13-12-18-32(25-29)42(45)46)35(28(2)43)33(40-27)26-47-24-23-41-21-19-39(20-22-41,30-14-8-6-9-15-30)31-16-10-7-11-17-31;/h6-18,25,36,40H,19-24,26H2,1-5H3;1H
InChIKeyOVLLOVCYMKLRAV-UHFFFAOYSA-N
XLogP7.26
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.26
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone
CID 18962948
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6918097
5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70432652
1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one
CID 18962996
5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67932094
tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 18962971
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[2-[ethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 158278093
3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13092131
5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 154477349
(6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823869
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
(6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride (CID 67820118) is tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride is CC(=O)C1=C(COCCN2CCC(c3ccccc3)(c3ccccc3)CC2)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride?
The InChIKey is OVLLOVCYMKLRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O6.ClH/c1-27-34(37(44)48-38(3,4)5)36(29-13-12-18-32(25-29)42(45)46)35(28(2)43)33(40-27)26-47-24-23-41-21-19-39(20-22-41,30-14-8-6-9-15-30)31-16-10-7-11-17-31;/h6-18,25,36,40H,19-24,26H2,1-5H3;1H.
What are the key properties of tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride?
tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride has a molecular weight of 688.26 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyl-6-[2-(4,4-diphenylpiperidin-1-yl)ethoxymethyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 67820118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).