2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C17H22N2O4 — CID 121431998

IUPAC2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC1CCC(N2C(=O)C3CC4C(=O)NC(=O)C4CC3C2=O)CC1
InChIInChI=1S/C17H22N2O4/c1-8-2-4-9(5-3-8)19-16(22)12-6-10-11(7-13(12)17(19)23)15(21)18-14(10)20/h8-13H,2-7H2,1H3,(H,18,20,21)
InChIKeyNAJCEALEMKYHQR-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.85
Rot. Bonds1

About 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 121431998) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID121431998
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC1CCC(N2C(=O)C3CC4C(=O)NC(=O)C4CC3C2=O)CC1
InChIInChI=1S/C17H22N2O4/c1-8-2-4-9(5-3-8)19-16(22)12-6-10-11(7-13(12)17(19)23)15(21)18-14(10)20/h8-13H,2-7H2,1H3,(H,18,20,21)
InChIKeyNAJCEALEMKYHQR-UHFFFAOYSA-N
XLogP0.85
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 121431998) is 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC1CCC(N2C(=O)C3CC4C(=O)NC(=O)C4CC3C2=O)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is NAJCEALEMKYHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-8-2-4-9(5-3-8)19-16(22)12-6-10-11(7-13(12)17(19)23)15(21)18-14(10)20/h8-13H,2-7H2,1H3,(H,18,20,21).
What are the key properties of 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 318.37 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 121431998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).