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

C32H38FN3O8 — CID 70474140

IUPAC5-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
SMILESCCOC(=O)C1=C(C)NC(C)(OC)C(C(=O)OCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H38FN3O8/c1-5-43-30(38)26-20(2)34-32(3,42-4)28(27(26)23-7-6-8-25(19-23)36(40)41)31(39)44-18-17-35-15-13-22(14-16-35)29(37)21-9-11-24(33)12-10-21/h6-12,19,22,27-28,34H,5,13-18H2,1-4H3
InChIKeyKSMYUPQWRDMQPH-UHFFFAOYSA-N
MW611.67 g/mol
LogP4.37
Rot. Bonds11

About 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

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 (PubChem CID 70474140) has the molecular formula C32H38FN3O8 and a molecular weight of 611.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID70474140
Molecular FormulaC32H38FN3O8
Molecular Weight611.67 g/mol
Exact Mass611.26
IUPAC Name5-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
SMILESCCOC(=O)C1=C(C)NC(C)(OC)C(C(=O)OCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H38FN3O8/c1-5-43-30(38)26-20(2)34-32(3,42-4)28(27(26)23-7-6-8-25(19-23)36(40)41)31(39)44-18-17-35-15-13-22(14-16-35)29(37)21-9-11-24(33)12-10-21/h6-12,19,22,27-28,34H,5,13-18H2,1-4H3
InChIKeyKSMYUPQWRDMQPH-UHFFFAOYSA-N
XLogP4.37
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate
CID 19689985
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
5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70475289
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70474990
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70060736
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)NC(C)(OC)C(C(=O)OCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is KSMYUPQWRDMQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O8/c1-5-43-30(38)26-20(2)34-32(3,42-4)28(27(26)23-7-6-8-25(19-23)36(40)41)31(39)44-18-17-35-15-13-22(14-16-35)29(37)21-9-11-24(33)12-10-21/h6-12,19,22,27-28,34H,5,13-18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 611.67 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70474140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).