methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C25H33N3O7 — CID 70075147

IUPACmethyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)CCCCCCNC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H33N3O7/c1-5-35-20(29)13-8-6-7-9-14-26-24(30)21-16(2)27-17(3)22(25(31)34-4)23(21)18-11-10-12-19(15-18)28(32)33/h10-12,15,23,27H,5-9,13-14H2,1-4H3,(H,26,30)
InChIKeyPWUXZFNBHUKTSV-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.63
Rot. Bonds12

About methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70075147) has the molecular formula C25H33N3O7 and a molecular weight of 487.55 g/mol. Its IUPAC name is methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID70075147
Molecular FormulaC25H33N3O7
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Namemethyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)CCCCCCNC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H33N3O7/c1-5-35-20(29)13-8-6-7-9-14-26-24(30)21-16(2)27-17(3)22(25(31)34-4)23(21)18-11-10-12-19(15-18)28(32)33/h10-12,15,23,27H,5-9,13-14H2,1-4H3,(H,26,30)
InChIKeyPWUXZFNBHUKTSV-UHFFFAOYSA-N
XLogP3.63
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.63
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'}

Analyze methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 102062417
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 70075147) is methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)CCCCCCNC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PWUXZFNBHUKTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7/c1-5-35-20(29)13-8-6-7-9-14-26-24(30)21-16(2)27-17(3)22(25(31)34-4)23(21)18-11-10-12-19(15-18)28(32)33/h10-12,15,23,27H,5-9,13-14H2,1-4H3,(H,26,30).
What are the key properties of methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70075147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).