2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

C18H27NO3 — CID 45481120

IUPAC2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCCCCN1C(=O)C2CC(=O)CC(C3CCCCC3)C2C1=O
InChIInChI=1S/C18H27NO3/c1-2-3-9-19-17(21)15-11-13(20)10-14(16(15)18(19)22)12-7-5-4-6-8-12/h12,14-16H,2-11H2,1H3
InChIKeyQBYGDLDPMIWZSL-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.95
Rot. Bonds4

About 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (PubChem CID 45481120) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.

Molecular Properties

Compound Name2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
PubChem CID45481120
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCCCCN1C(=O)C2CC(=O)CC(C3CCCCC3)C2C1=O
InChIInChI=1S/C18H27NO3/c1-2-3-9-19-17(21)15-11-13(20)10-14(16(15)18(19)22)12-7-5-4-6-8-12/h12,14-16H,2-11H2,1H3
InChIKeyQBYGDLDPMIWZSL-UHFFFAOYSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aR)-2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 44533242
(3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 44533243
4-(3-Bromopropyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 49771335
Methyloctahydroisoindole-1,3,6-trione
CID 3097715
7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 45480997
2-Cyclohexyltetrahydro-1H-isoindole-1,3,5(2H,4H)-trione
CID 597720
(2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate
CID 139190389
3-(2-Oxocyclohexyl)-1-propylpyrrolidine-2,5-dione
CID 139259789
3-(2-Oxocyclohexyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 139259790
N,N-diethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide
CID 2857563
2-butyltetrahydro-1H-isoindole-1,3,5(2H,4H)-trione
CID 2868820
N,N-dimethyl-2-(1,3,5-trioxooctahydro-2H-isoindol-2-yl)acetamide
CID 3106094

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The IUPAC name of 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (CID 45481120) is 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.
What is the SMILES notation for 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The canonical SMILES for 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is CCCCN1C(=O)C2CC(=O)CC(C3CCCCC3)C2C1=O.
What is the InChIKey of 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The InChIKey is QBYGDLDPMIWZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-9-19-17(21)15-11-13(20)10-14(16(15)18(19)22)12-7-5-4-6-8-12/h12,14-16H,2-11H2,1H3.
What are the key properties of 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione has a molecular weight of 305.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is sourced from PubChem (CID 45481120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).