5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

C18H19N3O5 — CID 57190585

IUPAC5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)NC2CC2)C(c2ccccc2[N+](=O)[O-])C1C(=O)O
InChIInChI=1S/C18H19N3O5/c1-9-14(17(22)20-11-7-8-11)16(15(18(23)24)10(2)19-9)12-5-3-4-6-13(12)21(25)26/h3-6,11,15-16H,7-8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyPFZSFDXOMHNEBG-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.41
Rot. Bonds5

About 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 57190585) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
PubChem CID57190585
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)NC2CC2)C(c2ccccc2[N+](=O)[O-])C1C(=O)O
InChIInChI=1S/C18H19N3O5/c1-9-14(17(22)20-11-7-8-11)16(15(18(23)24)10(2)19-9)12-5-3-4-6-13(12)21(25)26/h3-6,11,15-16H,7-8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyPFZSFDXOMHNEBG-UHFFFAOYSA-N
XLogP2.41
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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
carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
CID 57191182
2,3,5,6-tetramethyl-4-(2-nitrophenyl)-3,4-dihydropyridine
CID 56631080
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54327138
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
N-(4-isocyanocyclohexyl)-2-nitrobenzamide
CID 123970448
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7336636
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (CID 57190585) is 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is CC1=NC(C)=C(C(=O)NC2CC2)C(c2ccccc2[N+](=O)[O-])C1C(=O)O.
What is the InChIKey of 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is PFZSFDXOMHNEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-9-14(17(22)20-11-7-8-11)16(15(18(23)24)10(2)19-9)12-5-3-4-6-13(12)21(25)26/h3-6,11,15-16H,7-8H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 57190585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).