3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C18H23N5O9 — CID 10950484

IUPAC3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCO[N+](=O)[O-])C1c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C18H23N5O9/c1-5-30-17(24)12-10(2)20-11(3)13(18(25)31-7-6-8-32-23(28)29)14(12)15-16(22(26)27)19-9-21(15)4/h9,14,20H,5-8H2,1-4H3
InChIKeyIALOKKVKTGMBEV-UHFFFAOYSA-N
MW453.41 g/mol
LogP1.27
Rot. Bonds10

About 3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10950484) has the molecular formula C18H23N5O9 and a molecular weight of 453.41 g/mol. Its IUPAC name is 3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10950484
Molecular FormulaC18H23N5O9
Molecular Weight453.41 g/mol
Exact Mass453.15
IUPAC Name3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCO[N+](=O)[O-])C1c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C18H23N5O9/c1-5-30-17(24)12-10(2)20-11(3)13(18(25)31-7-6-8-32-23(28)29)14(12)15-16(22(26)27)19-9-21(15)4/h9,14,20H,5-8H2,1-4H3
InChIKeyIALOKKVKTGMBEV-UHFFFAOYSA-N
XLogP1.27
TPSA177.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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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-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11003400
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10992121
ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10614372
5-O-(3-cyclopentylpropyl) 3-O-ethyl 2,6-dimethyl-4-(3-methyl-2-methylsulfonylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 102317214
5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10098310
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10078532
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-methoxyethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10544615
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCO[N+](=O)[O-])C1c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IALOKKVKTGMBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O9/c1-5-30-17(24)12-10(2)20-11(3)13(18(25)31-7-6-8-32-23(28)29)14(12)15-16(22(26)27)19-9-21(15)4/h9,14,20H,5-8H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 453.41 g/mol, XLogP of 1.27, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10950484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).