5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H27N3O6 — CID 67917493

IUPAC5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CN3CCC2CC3)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O6/c1-13-19(22(27)31-3)21(16-5-4-6-17(11-16)26(29)30)20(14(2)24-13)23(28)32-18-12-25-9-7-15(18)8-10-25/h4-6,11,15,18,21,24H,7-10,12H2,1-3H3/t18-,21?/m1/s1
InChIKeyVMQHCOQZMBBRRU-ITUIMRKVSA-N
MW441.48 g/mol
LogP2.64
Rot. Bonds5

About 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67917493) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67917493
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CN3CCC2CC3)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O6/c1-13-19(22(27)31-3)21(16-5-4-6-17(11-16)26(29)30)20(14(2)24-13)23(28)32-18-12-25-9-7-15(18)8-10-25/h4-6,11,15,18,21,24H,7-10,12H2,1-3H3/t18-,21?/m1/s1
InChIKeyVMQHCOQZMBBRRU-ITUIMRKVSA-N
XLogP2.64
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
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

5-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67917549
5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 76968919
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 45357925
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
3-O-methyl 5-O-(4-piperazin-1-ylbutyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 58400432
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821

Frequently Asked Questions

What is the IUPAC name of 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67917493) is 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CN3CCC2CC3)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VMQHCOQZMBBRRU-ITUIMRKVSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-13-19(22(27)31-3)21(16-5-4-6-17(11-16)26(29)30)20(14(2)24-13)23(28)32-18-12-25-9-7-15(18)8-10-25/h4-6,11,15,18,21,24H,7-10,12H2,1-3H3/t18-,21?/m1/s1.
What are the key properties of 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 441.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67917493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).