5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C27H31N4O8+ — CID 7222391

IUPAC5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCC[NH+]2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O8/c1-17-22(26(33)37-3)24(19-6-4-7-20(16-19)31(35)36)23(18(2)28-17)27(34)39-15-13-29-9-11-30(12-10-29)25(32)21-8-5-14-38-21/h4-8,14,16,22,24H,9-13,15H2,1-3H3/p+1/t22?,24-/m1/s1
InChIKeyZSDVNRAZSQFOKU-SYIFMXBLSA-O
MW539.57 g/mol
LogP1.39
Rot. Bonds8

About 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 7222391) has the molecular formula C27H31N4O8+ and a molecular weight of 539.57 g/mol. Its IUPAC name is 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID7222391
Molecular FormulaC27H31N4O8+
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCC[NH+]2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O8/c1-17-22(26(33)37-3)24(19-6-4-7-20(16-19)31(35)36)23(18(2)28-17)27(34)39-15-13-29-9-11-30(12-10-29)25(32)21-8-5-14-38-21/h4-8,14,16,22,24H,9-13,15H2,1-3H3/p+1/t22?,24-/m1/s1
InChIKeyZSDVNRAZSQFOKU-SYIFMXBLSA-O
XLogP1.39
TPSA145.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 7222391) is 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCC[NH+]2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZSDVNRAZSQFOKU-SYIFMXBLSA-O. The full InChI is InChI=1S/C27H30N4O8/c1-17-22(26(33)37-3)24(19-6-4-7-20(16-19)31(35)36)23(18(2)28-17)27(34)39-15-13-29-9-11-30(12-10-29)25(32)21-8-5-14-38-21/h4-8,14,16,22,24H,9-13,15H2,1-3H3/p+1/t22?,24-/m1/s1.
What are the key properties of 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 539.57 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 7222391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).