3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C24H28N4O6 — CID 54525228

IUPAC3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N4O6/c1-6-33-22(29)21-18(13-27-11-10-25-14-27)26-15(2)19(23(30)34-24(3,4)5)20(21)16-8-7-9-17(12-16)28(31)32/h7-12,14,19-20H,6,13H2,1-5H3
InChIKeyYSQXGZLIESXTRS-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.82
Rot. Bonds7

About 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54525228) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54525228
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N4O6/c1-6-33-22(29)21-18(13-27-11-10-25-14-27)26-15(2)19(23(30)34-24(3,4)5)20(21)16-8-7-9-17(12-16)28(31)32/h7-12,14,19-20H,6,13H2,1-5H3
InChIKeyYSQXGZLIESXTRS-UHFFFAOYSA-N
XLogP3.82
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54289478
3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 139641282
5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54337156
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-[3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54054062
[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
CID 54370888
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54063050
tert-butyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
CID 57202134
5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54103683
3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57116556
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54525228) is 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YSQXGZLIESXTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-6-33-22(29)21-18(13-27-11-10-25-14-27)26-15(2)19(23(30)34-24(3,4)5)20(21)16-8-7-9-17(12-16)28(31)32/h7-12,14,19-20H,6,13H2,1-5H3.
What are the key properties of 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54525228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).