[2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate

C19H24N2O7 — CID 70439974

IUPAC[2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC(C)C)C1c1ccc[n+]([O-])c1
InChIInChI=1S/C19H24N2O7/c1-11(2)10-26-19(23)28-17-13(4)20-12(3)16(27-18(22)25-5)15(17)14-7-6-8-21(24)9-14/h6-9,11,15,20H,10H2,1-5H3
InChIKeySPTLLNDXXMRDFC-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.06
Rot. Bonds5

About [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate

[2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70439974) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70439974
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name[2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC(C)C)C1c1ccc[n+]([O-])c1
InChIInChI=1S/C19H24N2O7/c1-11(2)10-26-19(23)28-17-13(4)20-12(3)16(27-18(22)25-5)15(17)14-7-6-8-21(24)9-14/h6-9,11,15,20H,10H2,1-5H3
InChIKeySPTLLNDXXMRDFC-UHFFFAOYSA-N
XLogP3.06
TPSA110.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate
CID 3345050
(2-ethyl-5-methoxycarbonyloxy-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-3-yl) methyl carbonate
CID 70573933
[5-amino-2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70354419
[5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70460064
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
CID 70484752
[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70517266
ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 70489174
[5-(ethylcarbamoyloxy)-2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70412160
[2-methyl-3-(2-methylpropoxycarbonyloxy)phenyl] 2-methylpropyl carbonate
CID 6429237
(5-amino-2,6-dimethyl-4-propan-2-yl-1,4-dihydropyridin-3-yl) methyl carbonate
CID 70354795
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70439974) is [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC(C)C)C1c1ccc[n+]([O-])c1.
What is the InChIKey of [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is SPTLLNDXXMRDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-11(2)10-26-19(23)28-17-13(4)20-12(3)16(27-18(22)25-5)15(17)14-7-6-8-21(24)9-14/h6-9,11,15,20H,10H2,1-5H3.
What are the key properties of [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate?
[2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 392.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-5-(2-methylpropoxycarbonyloxy)-4-(1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70439974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).