6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C28H36N2O4 — CID 100882654

IUPAC6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC[C@@H]1C[C@@H](n2c(=O)c3cc4c(=O)n([C@H]5C[C@@H](C)CC(C)(C)C5)c(=O)c4cc3c2=O)CC(C)(C)C1
InChIInChI=1S/C28H36N2O4/c1-15-7-17(13-27(3,4)11-15)29-23(31)19-9-21-22(10-20(19)24(29)32)26(34)30(25(21)33)18-8-16(2)12-28(5,6)14-18/h9-10,15-18H,7-8,11-14H2,1-6H3/t15-,16-,17-,18+/m1/s1
InChIKeyZXKJKTFZHNJUTN-TVFCKZIOSA-N
MW464.61 g/mol
LogP4.69
Rot. Bonds2

About 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 100882654) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID100882654
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC[C@@H]1C[C@@H](n2c(=O)c3cc4c(=O)n([C@H]5C[C@@H](C)CC(C)(C)C5)c(=O)c4cc3c2=O)CC(C)(C)C1
InChIInChI=1S/C28H36N2O4/c1-15-7-17(13-27(3,4)11-15)29-23(31)19-9-21-22(10-20(19)24(29)32)26(34)30(25(21)33)18-8-16(2)12-28(5,6)14-18/h9-10,15-18H,7-8,11-14H2,1-6H3/t15-,16-,17-,18+/m1/s1
InChIKeyZXKJKTFZHNJUTN-TVFCKZIOSA-N
XLogP4.69
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

2,6-Bis-(3-hydroxy-propyl)-pyrrolo(3,4-F)isoindole-1,3,5,7-tetraone
CID 1976787
Dimethyl-W84
CID 10350027
2-[7-Oxo-7-(3-phenyl-1-pyrrolidinyl)heptyl]isoindole-1,3-dione
CID 3148600
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943321
2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943478
1,2,4,5-Benzenetetracarboxylic 1,2:4,5-diimide, N,N'-bis(4-(piperidino)but-2-ynyl)-
CID 100718
Isoindole-1,3-dione, 2-(2,4,6-trimethylbenzyl)-
CID 261856
Thalidomide-methylpyrrolidine
CID 156709667
3-(1,3-Dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 405254
2-(3-(4,4-Dimethyl-2,6-dioxo-cyclohexyl)-propyl)-isoindole-1,3-dione
CID 661406
2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]-1H-isoindole-1,3(2H)-dione
CID 662741
N-tert-butyl-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 839422

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 100882654) is 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is C[C@@H]1C[C@@H](n2c(=O)c3cc4c(=O)n([C@H]5C[C@@H](C)CC(C)(C)C5)c(=O)c4cc3c2=O)CC(C)(C)C1.
What is the InChIKey of 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is ZXKJKTFZHNJUTN-TVFCKZIOSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-15-7-17(13-27(3,4)11-15)29-23(31)19-9-21-22(10-20(19)24(29)32)26(34)30(25(21)33)18-8-16(2)12-28(5,6)14-18/h9-10,15-18H,7-8,11-14H2,1-6H3/t15-,16-,17-,18+/m1/s1.
What are the key properties of 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 464.61 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 100882654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).