(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H25NO2 — CID 10564344

IUPAC(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1CCCC[C@H]1[C@@H]1C=C[C@H](C)[C@@H]2C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C17H25NO2/c1-10-6-4-5-7-12(10)13-9-8-11(2)14-15(13)17(20)18(3)16(14)19/h8-15H,4-7H2,1-3H3/t10-,11+,12-,13+,14+,15-/m1/s1
InChIKeyMWKYSHYYWIAJOG-BYGOPZEFSA-N
MW275.39 g/mol
LogP2.87
Rot. Bonds1

About (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10564344) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID10564344
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1CCCC[C@H]1[C@@H]1C=C[C@H](C)[C@@H]2C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C17H25NO2/c1-10-6-4-5-7-12(10)13-9-8-11(2)14-15(13)17(20)18(3)16(14)19/h8-15H,4-7H2,1-3H3/t10-,11+,12-,13+,14+,15-/m1/s1
InChIKeyMWKYSHYYWIAJOG-BYGOPZEFSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 95074
[3-(4,6-Dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-propyl]-trimethyl-ammonium
CID 646692
2-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethyl)-4,7-ethano-1H-isoindole-1,3(2H)-dione
CID 25911
2-[3-(dimethylamino)propyl]-4,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2859057
3-(1,3-Diketo-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethyl-ammonium;iodide
CID 646693
(2R,6S)-4-ethyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44427996
(2S,6R)-4-tert-butyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44427997
4-Methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4557670
2-Cyclohexyl-5-methyl-4,7,3a,7a-tetrahydroisoindole-1,3-dione
CID 2865009
4-isopropyl-2,7-dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 16456134
13-Ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 72833898
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 1737825

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 10564344) is (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1CCCC[C@H]1[C@@H]1C=C[C@H](C)[C@@H]2C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MWKYSHYYWIAJOG-BYGOPZEFSA-N. The full InChI is InChI=1S/C17H25NO2/c1-10-6-4-5-7-12(10)13-9-8-11(2)14-15(13)17(20)18(3)16(14)19/h8-15H,4-7H2,1-3H3/t10-,11+,12-,13+,14+,15-/m1/s1.
What are the key properties of (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 275.39 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10564344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).