1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate

C23H27N3O7 — CID 70042182

IUPAC1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate
SMILESCOC(O)=C1C(=O)NC(C)=C(C(=O)OCC23CCCN2CCC3)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O7/c1-14-17(22(29)33-13-23-8-4-10-25(23)11-5-9-23)18(19(20(27)24-14)21(28)32-2)15-6-3-7-16(12-15)26(30)31/h3,6-7,12,18,28H,4-5,8-11,13H2,1-2H3,(H,24,27)
InChIKeyNLYFGSHHLXLBBN-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.67
Rot. Bonds6

About 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate

1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate (PubChem CID 70042182) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate
PubChem CID70042182
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate
SMILESCOC(O)=C1C(=O)NC(C)=C(C(=O)OCC23CCCN2CCC3)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O7/c1-14-17(22(29)33-13-23-8-4-10-25(23)11-5-9-23)18(19(20(27)24-14)21(28)32-2)15-6-3-7-16(12-15)26(30)31/h3,6-7,12,18,28H,4-5,8-11,13H2,1-2H3,(H,24,27)
InChIKeyNLYFGSHHLXLBBN-UHFFFAOYSA-N
XLogP2.67
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate
CID 21242872
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-methyl 5-O-(4-piperazin-1-ylbutyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 58400432
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 18604960
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6918097
5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25054141
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate (CID 70042182) is 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate is COC(O)=C1C(=O)NC(C)=C(C(=O)OCC23CCCN2CCC3)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NLYFGSHHLXLBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-14-17(22(29)33-13-23-8-4-10-25(23)11-5-9-23)18(19(20(27)24-14)21(28)32-2)15-6-3-7-16(12-15)26(30)31/h3,6-7,12,18,28H,4-5,8-11,13H2,1-2H3,(H,24,27).
What are the key properties of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate?
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70042182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).