cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H37NO2 — CID 91326549

IUPACcumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)CCCN1C(=O)C2CCC(C)CC2C1=O.CC(C)c1ccccc1
InChIInChI=1S/C15H25NO2.C9H12/c1-10(2)5-4-8-16-14(17)12-7-6-11(3)9-13(12)15(16)18;1-8(2)9-6-4-3-5-7-9/h10-13H,4-9H2,1-3H3;3-8H,1-2H3
InChIKeyHGNXTGYQTMOCLJ-UHFFFAOYSA-N
MW371.57 g/mol
LogP5.65
Rot. Bonds5

About cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 91326549) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Namecumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID91326549
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Namecumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)CCCN1C(=O)C2CCC(C)CC2C1=O.CC(C)c1ccccc1
InChIInChI=1S/C15H25NO2.C9H12/c1-10(2)5-4-8-16-14(17)12-7-6-11(3)9-13(12)15(16)18;1-8(2)9-6-4-3-5-7-9/h10-13H,4-9H2,1-3H3;3-8H,1-2H3
InChIKeyHGNXTGYQTMOCLJ-UHFFFAOYSA-N
XLogP5.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,5R,7aS)-2-benzyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713956
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256
(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424634
(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2179104
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 23037304
2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2925900
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
2-(5-aminopentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114391513
2-(5-bromopentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512925
5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3351798
11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione
CID 58821966

Frequently Asked Questions

What is the IUPAC name of cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 91326549) is cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(C)CCCN1C(=O)C2CCC(C)CC2C1=O.CC(C)c1ccccc1.
What is the InChIKey of cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HGNXTGYQTMOCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2.C9H12/c1-10(2)5-4-8-16-14(17)12-7-6-11(3)9-13(12)15(16)18;1-8(2)9-6-4-3-5-7-9/h10-13H,4-9H2,1-3H3;3-8H,1-2H3.
What are the key properties of cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 371.57 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 91326549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).