3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane

C32H49BrN2O9 — CID 162192191

IUPAC3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane
SMILESCCCCCOC.COCCCCBr.COCCCCN1C(=O)C2C3C=CC(O3)C2C1=O.O=C1NC(=O)C2C3C=CC(O3)C12
InChIInChI=1S/C13H17NO4.C8H7NO3.C6H14O.C5H11BrO/c1-17-7-3-2-6-14-12(15)10-8-4-5-9(18-8)11(10)13(14)16;10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;1-3-4-5-6-7-2;1-7-5-3-2-4-6/h4-5,8-11H,2-3,6-7H2,1H3;1-6H,(H,9,10,11);3-6H2,1-2H3;2-5H2,1H3
InChIKeyZQLJMOROEAEUFU-UHFFFAOYSA-N
MW685.65 g/mol
LogP3.19
Rot. Bonds13

About 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane

3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane (PubChem CID 162192191) has the molecular formula C32H49BrN2O9 and a molecular weight of 685.65 g/mol. Its IUPAC name is 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane.

Molecular Properties

Compound Name3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane
PubChem CID162192191
Molecular FormulaC32H49BrN2O9
Molecular Weight685.65 g/mol
Exact Mass684.26
IUPAC Name3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane
SMILESCCCCCOC.COCCCCBr.COCCCCN1C(=O)C2C3C=CC(O3)C2C1=O.O=C1NC(=O)C2C3C=CC(O3)C12
InChIInChI=1S/C13H17NO4.C8H7NO3.C6H14O.C5H11BrO/c1-17-7-3-2-6-14-12(15)10-8-4-5-9(18-8)11(10)13(14)16;10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;1-3-4-5-6-7-2;1-7-5-3-2-4-6/h4-5,8-11H,2-3,6-7H2,1H3;1-6H,(H,9,10,11);3-6H2,1-2H3;2-5H2,1H3
InChIKeyZQLJMOROEAEUFU-UHFFFAOYSA-N
XLogP3.19
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.65
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane with MolForge

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Related Compounds

2-[6-(1,3-Dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 135030374
2-(2-Aminoethyl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 139061555
(3aS,4S,7R,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 168335314
2-[2-(1,3-Dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 14946750
2-[2-(1,3-Dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 14946751
2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium
CID 58651866
2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium
CID 58651870
2-[2-[2-(1,3-Dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59459667
2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 59854339
Methyl 4-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]amino]-4-oxobutanoate
CID 89937167
1-ethenyl-3-[(Z)-2-(1-ethenyl-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl)ethenyl]-5-ethyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
CID 122575700
methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate
CID 126697663

Frequently Asked Questions

What is the IUPAC name of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane?
The IUPAC name of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane (CID 162192191) is 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane.
What is the SMILES notation for 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane?
The canonical SMILES for 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane is CCCCCOC.COCCCCBr.COCCCCN1C(=O)C2C3C=CC(O3)C2C1=O.O=C1NC(=O)C2C3C=CC(O3)C12.
What is the InChIKey of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane?
The InChIKey is ZQLJMOROEAEUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.C8H7NO3.C6H14O.C5H11BrO/c1-17-7-3-2-6-14-12(15)10-8-4-5-9(18-8)11(10)13(14)16;10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;1-3-4-5-6-7-2;1-7-5-3-2-4-6/h4-5,8-11H,2-3,6-7H2,1H3;1-6H,(H,9,10,11);3-6H2,1-2H3;2-5H2,1H3.
What are the key properties of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane?
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane has a molecular weight of 685.65 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane is sourced from PubChem (CID 162192191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).