4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione

C20H27NO2 — CID 138982712

IUPAC4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione
SMILESCCCN1C(=O)c2ccccc2C(C)(CC2CCCCC2)C1=O
InChIInChI=1S/C20H27NO2/c1-3-13-21-18(22)16-11-7-8-12-17(16)20(2,19(21)23)14-15-9-5-4-6-10-15/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3
InChIKeyNYJNMLSBZIWBQY-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.31
Rot. Bonds4

About 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione

4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione (PubChem CID 138982712) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione
PubChem CID138982712
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione
SMILESCCCN1C(=O)c2ccccc2C(C)(CC2CCCCC2)C1=O
InChIInChI=1S/C20H27NO2/c1-3-13-21-18(22)16-11-7-8-12-17(16)20(2,19(21)23)14-15-9-5-4-6-10-15/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3
InChIKeyNYJNMLSBZIWBQY-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione
CID 138982714
3-(cyclohexylmethyl)-1,3-dimethylindol-2-one
CID 102226125
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 21428619
2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10447510
N-cyclohexyl-1-(1H-indol-2-yl)-3-oxo-2-propylisoindole-1-carboxamide
CID 71559820
1-amino-7-(cyclopropylmethyl)-7-methyl-5H-benzo[d][1]benzazepin-6-one
CID 139839868
1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one
CID 132532403
2'-(2-morpholin-4-ylethyl)spiro[cyclopentane-1,4'-isoquinoline]-1',3'-dione
CID 22769302
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione;trihydrochloride
CID 141131437
2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione
CID 67066117
4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one
CID 132596146

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione?
The IUPAC name of 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione (CID 138982712) is 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione.
What is the SMILES notation for 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione?
The canonical SMILES for 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione is CCCN1C(=O)c2ccccc2C(C)(CC2CCCCC2)C1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione?
The InChIKey is NYJNMLSBZIWBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-3-13-21-18(22)16-11-7-8-12-17(16)20(2,19(21)23)14-15-9-5-4-6-10-15/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione?
4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione has a molecular weight of 313.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione is sourced from PubChem (CID 138982712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).