prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C18H19N3O5 — CID 14627921

IUPACprop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(N)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-4-9-26-18(23)15-11(3)20-10(2)14(17(19)22)16(15)12-7-5-6-8-13(12)21(24)25/h4-8,16,20H,1,9H2,2-3H3,(H2,19,22)
InChIKeyWZXRJMCVZXPPDG-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.04
Rot. Bonds6

About prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 14627921) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID14627921
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Nameprop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(N)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-4-9-26-18(23)15-11(3)20-10(2)14(17(19)22)16(15)12-7-5-6-8-13(12)21(24)25/h4-8,16,20H,1,9H2,2-3H3,(H2,19,22)
InChIKeyWZXRJMCVZXPPDG-UHFFFAOYSA-N
XLogP2.04
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676010
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227462
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252
bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23584963
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824
2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 158172039

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 14627921) is prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(N)=O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WZXRJMCVZXPPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-4-9-26-18(23)15-11(3)20-10(2)14(17(19)22)16(15)12-7-5-6-8-13(12)21(24)25/h4-8,16,20H,1,9H2,2-3H3,(H2,19,22).
What are the key properties of prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 14627921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).