2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate

C20H22N4O5 — CID 54376830

IUPAC2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C)=C(c2nnco2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCC(C)C
InChIInChI=1S/C20H22N4O5/c1-11(2)9-28-20(25)17-13(4)22-12(3)16(19-23-21-10-29-19)18(17)14-6-5-7-15(8-14)24(26)27/h5-8,10-11,17-18H,9H2,1-4H3
InChIKeyUXCIDNPMVPYZIZ-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.78
Rot. Bonds6

About 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate

2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 54376830) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
PubChem CID54376830
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C)=C(c2nnco2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCC(C)C
InChIInChI=1S/C20H22N4O5/c1-11(2)9-28-20(25)17-13(4)22-12(3)16(19-23-21-10-29-19)18(17)14-6-5-7-15(8-14)24(26)27/h5-8,10-11,17-18H,9H2,1-4H3
InChIKeyUXCIDNPMVPYZIZ-UHFFFAOYSA-N
XLogP3.78
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
CID 54570787
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54489408
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 54290242
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
5-O-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444
3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7309549

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (CID 54376830) is 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is CC1=NC(C)=C(c2nnco2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is UXCIDNPMVPYZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11(2)9-28-20(25)17-13(4)22-12(3)16(19-23-21-10-29-19)18(17)14-6-5-7-15(8-14)24(26)27/h5-8,10-11,17-18H,9H2,1-4H3.
What are the key properties of 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54376830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).