6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C18H19N3O4 — CID 58599960

IUPAC6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCNc1ccc(N2C(=O)C3CC4C(=O)N(C)C(=O)C4CC3C2=O)cc1
InChIInChI=1S/C18H19N3O4/c1-19-9-3-5-10(6-4-9)21-17(24)13-7-11-12(8-14(13)18(21)25)16(23)20(2)15(11)22/h3-6,11-14,19H,7-8H2,1-2H3
InChIKeyFQOZYGVZJCHJKR-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.86
Rot. Bonds2

About 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58599960) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58599960
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCNc1ccc(N2C(=O)C3CC4C(=O)N(C)C(=O)C4CC3C2=O)cc1
InChIInChI=1S/C18H19N3O4/c1-19-9-3-5-10(6-4-9)21-17(24)13-7-11-12(8-14(13)18(21)25)16(23)20(2)15(11)22/h3-6,11-14,19H,7-8H2,1-2H3
InChIKeyFQOZYGVZJCHJKR-UHFFFAOYSA-N
XLogP0.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58599960) is 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CNc1ccc(N2C(=O)C3CC4C(=O)N(C)C(=O)C4CC3C2=O)cc1.
What is the InChIKey of 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is FQOZYGVZJCHJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-19-9-3-5-10(6-4-9)21-17(24)13-7-11-12(8-14(13)18(21)25)16(23)20(2)15(11)22/h3-6,11-14,19H,7-8H2,1-2H3.
What are the key properties of 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 341.37 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58599960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).