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

C19H22N2O6 — CID 70572935

IUPAC[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
SMILESCC(=O)C1=C(C)NC(C)=C(OC(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c1-10(2)26-19(23)27-18-12(4)20-11(3)16(13(5)22)17(18)14-7-6-8-15(9-14)21(24)25/h6-10,17,20H,1-5H3
InChIKeyZXFIDETWZINQKN-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.94
Rot. Bonds5

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

[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (PubChem CID 70572935) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
PubChem CID70572935
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
SMILESCC(=O)C1=C(C)NC(C)=C(OC(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c1-10(2)26-19(23)27-18-12(4)20-11(3)16(13(5)22)17(18)14-7-6-8-15(9-14)21(24)25/h6-10,17,20H,1-5H3
InChIKeyZXFIDETWZINQKN-UHFFFAOYSA-N
XLogP3.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 1-cyanoethyl carbonate
CID 70573872
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
[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
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
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
CID 70471189
propan-2-yl 7-methyl-5-(3-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4017098
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3628896
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate
CID 70474808

Frequently Asked Questions

What is the IUPAC name of [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The IUPAC name of [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (CID 70572935) is [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.
What is the SMILES notation for [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The canonical SMILES for [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is CC(=O)C1=C(C)NC(C)=C(OC(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The InChIKey is ZXFIDETWZINQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-10(2)26-19(23)27-18-12(4)20-11(3)16(13(5)22)17(18)14-7-6-8-15(9-14)21(24)25/h6-10,17,20H,1-5H3.
What are the key properties of [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate has a molecular weight of 374.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 70572935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).