5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H25N3O7 — CID 157121291

IUPAC5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC2NCc3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C24H25N3O7/c1-13-20(23(28)32-3)22(18-8-9-19(34-18)27(30)31)21(14(2)26-13)24(29)33-11-10-17-16-7-5-4-6-15(16)12-25-17/h4-9,17,22,25-26H,10-12H2,1-3H3/t17?,22-/m1/s1
InChIKeyAHZSBEIGQQWSSR-IVAFLUGOSA-N
MW467.48 g/mol
LogP3.37
Rot. Bonds7

About 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 157121291) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID157121291
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC2NCc3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C24H25N3O7/c1-13-20(23(28)32-3)22(18-8-9-19(34-18)27(30)31)21(14(2)26-13)24(29)33-11-10-17-16-7-5-4-6-15(16)12-25-17/h4-9,17,22,25-26H,10-12H2,1-3H3/t17?,22-/m1/s1
InChIKeyAHZSBEIGQQWSSR-IVAFLUGOSA-N
XLogP3.37
TPSA132.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
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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Related Compounds

5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70061700
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 679656
ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 135456371
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 118657460
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 157121291) is 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC2NCc3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AHZSBEIGQQWSSR-IVAFLUGOSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-13-20(23(28)32-3)22(18-8-9-19(34-18)27(30)31)21(14(2)26-13)24(29)33-11-10-17-16-7-5-4-6-15(16)12-25-17/h4-9,17,22,25-26H,10-12H2,1-3H3/t17?,22-/m1/s1.
What are the key properties of 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 467.48 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 157121291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).