[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate

C19H22N2O8 — CID 70410877

IUPAC[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O8/c1-10(2)27-19(23)29-17-12(4)20-11(3)16(28-18(22)26-5)15(17)13-7-6-8-14(9-13)21(24)25/h6-10,15,20H,1-5H3
InChIKeyBMOPPRRKIMZQPE-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.09
Rot. Bonds5

About [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate

[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70410877) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70410877
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Name[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O8/c1-10(2)27-19(23)29-17-12(4)20-11(3)16(28-18(22)26-5)15(17)13-7-6-8-14(9-13)21(24)25/h6-10,15,20H,1-5H3
InChIKeyBMOPPRRKIMZQPE-UHFFFAOYSA-N
XLogP4.09
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
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

[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
CID 70484752
[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70570479
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
CID 70573872
methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate
CID 70474808
[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
CID 70471189
propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70500359
5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
[5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate
CID 70388119

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70410877) is [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is BMOPPRRKIMZQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-10(2)27-19(23)29-17-12(4)20-11(3)16(28-18(22)26-5)15(17)13-7-6-8-14(9-13)21(24)25/h6-10,15,20H,1-5H3.
What are the key properties of [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate?
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 406.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70410877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).