(6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate

C20H22N2O6 — CID 158564380

IUPAC(6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)OC1C(C)C2OC1C1C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C20H22N2O6/c1-10-16-14-15(20(26)22(19(14)25)11-6-4-3-5-7-11)18(28-16)17(10)27-13(24)9-8-12(23)21-2/h3-7,10,14-18H,8-9H2,1-2H3,(H,21,23)
InChIKeyYLHNSKOFLNTPEH-UHFFFAOYSA-N
MW386.40 g/mol
LogP0.65
Rot. Bonds5

About (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate

(6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate (PubChem CID 158564380) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate
PubChem CID158564380
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)OC1C(C)C2OC1C1C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C20H22N2O6/c1-10-16-14-15(20(26)22(19(14)25)11-6-4-3-5-7-11)18(28-16)17(10)27-13(24)9-8-12(23)21-2/h3-7,10,14-18H,8-9H2,1-2H3,(H,21,23)
InChIKeyYLHNSKOFLNTPEH-UHFFFAOYSA-N
XLogP0.65
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11572630
(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
CID 102434281
methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate
CID 98156437
azane;[6-[hydroxy(methoxy)phosphoryl]oxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] 4-(methylamino)-4-oxobutanoate;(6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) methyl hydrogen phosphate;4-hydroxy-10-methyl-4-oxo-3,5,13-trioxa-10-aza-4λ5-phosphatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;methanol;dihydrate
CID 158482706
dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
CID 12814576
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate
CID 56688397
3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid
CID 168830107
methyl 4-oxo-4-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]butanoate
CID 110736807
5,6-dihydroxy-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 58843010
7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
CID 15418242

Frequently Asked Questions

What is the IUPAC name of (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate?
The IUPAC name of (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate (CID 158564380) is (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)OC1C(C)C2OC1C1C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate?
The InChIKey is YLHNSKOFLNTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-10-16-14-15(20(26)22(19(14)25)11-6-4-3-5-7-11)18(28-16)17(10)27-13(24)9-8-12(23)21-2/h3-7,10,14-18H,8-9H2,1-2H3,(H,21,23).
What are the key properties of (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate?
(6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate has a molecular weight of 386.40 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 158564380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).