carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

C18H19N3O5 — CID 57191182

IUPACcarbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)OC(N)=O)C(c2ccccc2[N+](=O)[O-])C1C1CC1
InChIInChI=1S/C18H19N3O5/c1-9-14(11-7-8-11)16(12-5-3-4-6-13(12)21(24)25)15(10(2)20-9)17(22)26-18(19)23/h3-6,11,14,16H,7-8H2,1-2H3,(H2,19,23)
InChIKeyFIIBQBVOXSVHPW-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.08
Rot. Bonds4

About carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 57191182) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namecarbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID57191182
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namecarbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)OC(N)=O)C(c2ccccc2[N+](=O)[O-])C1C1CC1
InChIInChI=1S/C18H19N3O5/c1-9-14(11-7-8-11)16(12-5-3-4-6-13(12)21(24)25)15(10(2)20-9)17(22)26-18(19)23/h3-6,11,14,16H,7-8H2,1-2H3,(H2,19,23)
InChIKeyFIIBQBVOXSVHPW-UHFFFAOYSA-N
XLogP3.08
TPSA124.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 57190585
2,3,5,6-tetramethyl-4-(2-nitrophenyl)-3,4-dihydropyridine
CID 56631080
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54327138
2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
CID 54570787
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57324146
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985

Frequently Asked Questions

What is the IUPAC name of carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (CID 57191182) is carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is CC1=NC(C)=C(C(=O)OC(N)=O)C(c2ccccc2[N+](=O)[O-])C1C1CC1.
What is the InChIKey of carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is FIIBQBVOXSVHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-9-14(11-7-8-11)16(12-5-3-4-6-13(12)21(24)25)15(10(2)20-9)17(22)26-18(19)23/h3-6,11,14,16H,7-8H2,1-2H3,(H2,19,23).
What are the key properties of carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 57191182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).