[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate

C19H22N2O8 — CID 70530262

IUPAC[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCCCC1=C(OC(=O)OC)C(c2ccccc2[N+](=O)[O-])C(OC(=O)OC)=C(C)N1
InChIInChI=1S/C19H22N2O8/c1-5-8-13-17(29-19(23)27-4)15(12-9-6-7-10-14(12)21(24)25)16(11(2)20-13)28-18(22)26-3/h6-7,9-10,15,20H,5,8H2,1-4H3
InChIKeyTYYNBCCYXPHXMI-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.09
Rot. Bonds6

About [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate

[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70530262) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70530262
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Name[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCCCC1=C(OC(=O)OC)C(c2ccccc2[N+](=O)[O-])C(OC(=O)OC)=C(C)N1
InChIInChI=1S/C19H22N2O8/c1-5-8-13-17(29-19(23)27-4)15(12-9-6-7-10-14(12)21(24)25)16(11(2)20-13)28-18(22)26-3/h6-7,9-10,15,20H,5,8H2,1-4H3
InChIKeyTYYNBCCYXPHXMI-UHFFFAOYSA-N
XLogP4.09
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
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

[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70517266
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate
CID 67907025
[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70471553
cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70616152
[4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70352309
[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate
CID 70567380
[2-methyl-4-(2-nitrophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] propan-2-yl carbonate
CID 70516638
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588

Frequently Asked Questions

What is the IUPAC name of [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70530262) is [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate is CCCC1=C(OC(=O)OC)C(c2ccccc2[N+](=O)[O-])C(OC(=O)OC)=C(C)N1.
What is the InChIKey of [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is TYYNBCCYXPHXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-5-8-13-17(29-19(23)27-4)15(12-9-6-7-10-14(12)21(24)25)16(11(2)20-13)28-18(22)26-3/h6-7,9-10,15,20H,5,8H2,1-4H3.
What are the key properties of [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate?
[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 406.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70530262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).