5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C23H29N3O9 — CID 57324146

IUPAC5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOCCOC(=O)C1C(C)=NC(COC(N)=O)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O9/c1-4-10-32-11-12-34-21(27)18-14(3)25-16(13-35-23(24)29)20(22(28)33-5-2)19(18)15-8-6-7-9-17(15)26(30)31/h6-9,18-19H,4-5,10-13H2,1-3H3,(H2,24,29)
InChIKeyBUMVQBBOMHHWPC-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.65
Rot. Bonds12

About 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57324146) has the molecular formula C23H29N3O9 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57324146
Molecular FormulaC23H29N3O9
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC Name5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOCCOC(=O)C1C(C)=NC(COC(N)=O)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O9/c1-4-10-32-11-12-34-21(27)18-14(3)25-16(13-35-23(24)29)20(22(28)33-5-2)19(18)15-8-6-7-9-17(15)26(30)31/h6-9,18-19H,4-5,10-13H2,1-3H3,(H2,24,29)
InChIKeyBUMVQBBOMHHWPC-UHFFFAOYSA-N
XLogP2.65
TPSA169.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-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-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54269058
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57017192
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
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
2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
CID 54570787
ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90999871
5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54327138
2-phenylethyl (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967719
5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 57324146) is 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCCOCCOC(=O)C1C(C)=NC(COC(N)=O)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BUMVQBBOMHHWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O9/c1-4-10-32-11-12-34-21(27)18-14(3)25-16(13-35-23(24)29)20(22(28)33-5-2)19(18)15-8-6-7-9-17(15)26(30)31/h6-9,18-19H,4-5,10-13H2,1-3H3,(H2,24,29).
What are the key properties of 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 491.50 g/mol, XLogP of 2.65, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57324146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).