5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C27H26N2O6 — CID 54437268

IUPAC5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3C2=O)C1c1cccc(C)c1
InChIInChI=1S/C27H26N2O6/c1-15-8-7-9-18(14-15)23-21(26(32)34-4)16(2)28-17(3)22(23)27(33)35-13-12-29-24(30)19-10-5-6-11-20(19)25(29)31/h5-11,14,21,23H,12-13H2,1-4H3
InChIKeyWLPOTZIFEQEUNB-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.46
Rot. Bonds6

About 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54437268) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54437268
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3C2=O)C1c1cccc(C)c1
InChIInChI=1S/C27H26N2O6/c1-15-8-7-9-18(14-15)23-21(26(32)34-4)16(2)28-17(3)22(23)27(33)35-13-12-29-24(30)19-10-5-6-11-20(19)25(29)31/h5-11,14,21,23H,12-13H2,1-4H3
InChIKeyWLPOTZIFEQEUNB-UHFFFAOYSA-N
XLogP3.46
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54437268) is 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3C2=O)C1c1cccc(C)c1.
What is the InChIKey of 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WLPOTZIFEQEUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-15-8-7-9-18(14-15)23-21(26(32)34-4)16(2)28-17(3)22(23)27(33)35-13-12-29-24(30)19-10-5-6-11-20(19)25(29)31/h5-11,14,21,23H,12-13H2,1-4H3.
What are the key properties of 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 474.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54437268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).