methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate

C33H36N4O5 — CID 15462007

IUPACmethyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H36N4O5/c1-42-31(38)29-30(25-15-17-28(18-16-25)37(40)41)36(32(39)34-29)22-10-4-9-21-35-23-19-33(20-24-35,26-11-5-2-6-12-26)27-13-7-3-8-14-27/h2-3,5-8,11-18H,4,9-10,19-24H2,1H3,(H,34,39)
InChIKeyZEUCEJRNVKKGKI-UHFFFAOYSA-N
MW568.67 g/mol
LogP5.79
Rot. Bonds11

About methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate

methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate (PubChem CID 15462007) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate
PubChem CID15462007
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Namemethyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H36N4O5/c1-42-31(38)29-30(25-15-17-28(18-16-25)37(40)41)36(32(39)34-29)22-10-4-9-21-35-23-19-33(20-24-35,26-11-5-2-6-12-26)27-13-7-3-8-14-27/h2-3,5-8,11-18H,4,9-10,19-24H2,1H3,(H,34,39)
InChIKeyZEUCEJRNVKKGKI-UHFFFAOYSA-N
XLogP5.79
TPSA110.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate
CID 15462009
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
CID 56972175
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
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-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 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 87957638
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
5-N-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91933253
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
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
1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride
CID 10484575

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate (CID 15462007) is methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c(=O)n(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate?
The InChIKey is ZEUCEJRNVKKGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-42-31(38)29-30(25-15-17-28(18-16-25)37(40)41)36(32(39)34-29)22-10-4-9-21-35-23-19-33(20-24-35,26-11-5-2-6-12-26)27-13-7-3-8-14-27/h2-3,5-8,11-18H,4,9-10,19-24H2,1H3,(H,34,39).
What are the key properties of methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate?
methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate is sourced from PubChem (CID 15462007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).