(3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione

C15H21NO2 — CID 10753025

IUPAC(3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione
SMILESCCC[C@@H]1C2=C(CCC2)C[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C15H21NO2/c1-3-5-11-10-7-4-6-9(10)8-12-13(11)15(18)16(2)14(12)17/h11-13H,3-8H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyGWUQORWJHXKQHM-FRRDWIJNSA-N
MW247.34 g/mol
LogP2.52
Rot. Bonds2

About (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione

(3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione (PubChem CID 10753025) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione
PubChem CID10753025
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione
SMILESCCC[C@@H]1C2=C(CCC2)C[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C15H21NO2/c1-3-5-11-10-7-4-6-9(10)8-12-13(11)15(18)16(2)14(12)17/h11-13H,3-8H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyGWUQORWJHXKQHM-FRRDWIJNSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.52
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,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione with MolForge

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Related Compounds

(3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101452080
(3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 129499318
(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129497775
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
5-methyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 14158887
(2R,6S,8S,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;(2S,6R,8R,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 160896047
N,N-dimethyl-8-propyltricyclo[7.3.1.02,7]tridec-2(7)-en-13-amine
CID 166941651
3-butyl-1,4-dimethylpyrrolidine-2,5-dione;ethane
CID 144937454
butane;cyclobutanone
CID 158137998
1-butyl-3-propylpiperazine-2,5-dione
CID 64879982
2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
CID 85416219
4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 70094762

Frequently Asked Questions

What is the IUPAC name of (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione?
The IUPAC name of (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione (CID 10753025) is (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione.
What is the SMILES notation for (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione?
The canonical SMILES for (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione is CCC[C@@H]1C2=C(CCC2)C[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione?
The InChIKey is GWUQORWJHXKQHM-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-5-11-10-7-4-6-9(10)8-12-13(11)15(18)16(2)14(12)17/h11-13H,3-8H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione?
(3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione has a molecular weight of 247.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,8aR)-2-methyl-8-propyl-4,5,6,7,8,8a-hexahydro-3aH-cyclopenta[f]isoindole-1,3-dione is sourced from PubChem (CID 10753025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).