3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C16H20N4O7 — CID 11003400

IUPAC3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCO[N+](=O)[O-])C1c1cncn1C
InChIInChI=1S/C16H20N4O7/c1-9-12(15(21)25-4)14(11-7-17-8-19(11)3)13(10(2)18-9)16(22)26-5-6-27-20(23)24/h7-8,14,18H,5-6H2,1-4H3
InChIKeyUGKYHXIKHXHVQD-UHFFFAOYSA-N
MW380.36 g/mol
LogP0.58
Rot. Bonds7

About 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11003400) has the molecular formula C16H20N4O7 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11003400
Molecular FormulaC16H20N4O7
Molecular Weight380.36 g/mol
Exact Mass380.13
IUPAC Name3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCO[N+](=O)[O-])C1c1cncn1C
InChIInChI=1S/C16H20N4O7/c1-9-12(15(21)25-4)14(11-7-17-8-19(11)3)13(10(2)18-9)16(22)26-5-6-27-20(23)24/h7-8,14,18H,5-6H2,1-4H3
InChIKeyUGKYHXIKHXHVQD-UHFFFAOYSA-N
XLogP0.58
TPSA134.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate 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-nitrooxypropyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11025643
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10950484
2-methoxyethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10544615
3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11057970
dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 18948967
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10992121
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70061674
3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23004128

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 11003400) is 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCO[N+](=O)[O-])C1c1cncn1C.
What is the InChIKey of 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UGKYHXIKHXHVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O7/c1-9-12(15(21)25-4)14(11-7-17-8-19(11)3)13(10(2)18-9)16(22)26-5-6-27-20(23)24/h7-8,14,18H,5-6H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 380.36 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11003400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).