4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

C36H41N5O12 — CID 157263654

IUPAC4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(C)CN1C(=O)c2cccc(N)c2C1=O.CC(C)CN1C(=O)c2cccc(NN=C3C(=O)OC(C)(C)OC3=O)c2C1=O.CC1(C)OC(=O)C=C(O)O1
InChIInChI=1S/C18H19N3O6.C12H14N2O2.C6H8O4/c1-9(2)8-21-14(22)10-6-5-7-11(12(10)15(21)23)19-20-13-16(24)26-18(3,4)27-17(13)25;1-7(2)6-14-11(15)8-4-3-5-9(13)10(8)12(14)16;1-6(2)9-4(7)3-5(8)10-6/h5-7,9,19H,8H2,1-4H3;3-5,7H,6,13H2,1-2H3;3,7H,1-2H3
InChIKeyGAGHJAXKWIMSLQ-UHFFFAOYSA-N
MW735.75 g/mol
LogP3.76
Rot. Bonds6

About 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 157263654) has the molecular formula C36H41N5O12 and a molecular weight of 735.75 g/mol. Its IUPAC name is 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID157263654
Molecular FormulaC36H41N5O12
Molecular Weight735.75 g/mol
Exact Mass735.28
IUPAC Name4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(C)CN1C(=O)c2cccc(N)c2C1=O.CC(C)CN1C(=O)c2cccc(NN=C3C(=O)OC(C)(C)OC3=O)c2C1=O.CC1(C)OC(=O)C=C(O)O1
InChIInChI=1S/C18H19N3O6.C12H14N2O2.C6H8O4/c1-9(2)8-21-14(22)10-6-5-7-11(12(10)15(21)23)19-20-13-16(24)26-18(3,4)27-17(13)25;1-7(2)6-14-11(15)8-4-3-5-9(13)10(8)12(14)16;1-6(2)9-4(7)3-5(8)10-6/h5-7,9,19H,8H2,1-4H3;3-5,7H,6,13H2,1-2H3;3,7H,1-2H3
InChIKeyGAGHJAXKWIMSLQ-UHFFFAOYSA-N
XLogP3.76
TPSA233.53 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.75
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 143507806
4-[2-(4-hydroxy-6-imino-1,3-dimethyl-2-oxo-1,3-diazinan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 70843126
4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 143507975
methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate
CID 10425311
4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione
CID 18072803
4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione
CID 66386937
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 158320819
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 169338027
4-amino-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 19363369
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)
CID 158320818
methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 10040144

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one (CID 157263654) is 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one is CC(C)CN1C(=O)c2cccc(N)c2C1=O.CC(C)CN1C(=O)c2cccc(NN=C3C(=O)OC(C)(C)OC3=O)c2C1=O.CC1(C)OC(=O)C=C(O)O1.
What is the InChIKey of 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is GAGHJAXKWIMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6.C12H14N2O2.C6H8O4/c1-9(2)8-21-14(22)10-6-5-7-11(12(10)15(21)23)19-20-13-16(24)26-18(3,4)27-17(13)25;1-7(2)6-14-11(15)8-4-3-5-9(13)10(8)12(14)16;1-6(2)9-4(7)3-5(8)10-6/h5-7,9,19H,8H2,1-4H3;3-5,7H,6,13H2,1-2H3;3,7H,1-2H3.
What are the key properties of 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 735.75 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 157263654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).