ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

C36H47N5O6 — CID 90768764

IUPACethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCCNC(=O)C1C(CC)=NC(CC)=C(C(=O)NCCCN2CCC(C(=O)OCC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H47N5O6/c1-5-28-31(33(42)37-7-3)30(25-15-17-27(18-16-25)41(45)46)32(29(6-2)39-28)34(43)38-21-12-22-40-23-19-36(20-24-40,35(44)47-8-4)26-13-10-9-11-14-26/h9-11,13-18,30-31H,5-8,12,19-24H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyLRDXCDWRVONKAE-UHFFFAOYSA-N
MW645.80 g/mol
LogP5.06
Rot. Bonds14

About ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 90768764) has the molecular formula C36H47N5O6 and a molecular weight of 645.80 g/mol. Its IUPAC name is ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
PubChem CID90768764
Molecular FormulaC36H47N5O6
Molecular Weight645.80 g/mol
Exact Mass645.35
IUPAC Nameethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCCNC(=O)C1C(CC)=NC(CC)=C(C(=O)NCCCN2CCC(C(=O)OCC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H47N5O6/c1-5-28-31(33(42)37-7-3)30(25-15-17-27(18-16-25)41(45)46)32(29(6-2)39-28)34(43)38-21-12-22-40-23-19-36(20-24-40,35(44)47-8-4)26-13-10-9-11-14-26/h9-11,13-18,30-31H,5-8,12,19-24H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyLRDXCDWRVONKAE-UHFFFAOYSA-N
XLogP5.06
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.06
H-Bond Donors ≤ 52
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

ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 90775301
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91931164
2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 54181835
5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91596289
5-N-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91933253
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
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-(dimethylcarbamoyl)-4-phenylpiperidin-1-yl]propyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 10698608
5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91610507
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-[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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (CID 90768764) is ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is CCNC(=O)C1C(CC)=NC(CC)=C(C(=O)NCCCN2CCC(C(=O)OCC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is LRDXCDWRVONKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-5-28-31(33(42)37-7-3)30(25-15-17-27(18-16-25)41(45)46)32(29(6-2)39-28)34(43)38-21-12-22-40-23-19-36(20-24-40,35(44)47-8-4)26-13-10-9-11-14-26/h9-11,13-18,30-31H,5-8,12,19-24H2,1-4H3,(H,37,42)(H,38,43).
What are the key properties of ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 645.80 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 90768764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).