2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione

C24H27NO2 — CID 138982714

IUPAC2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione
SMILESCC1(CC2CCCCC2)C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C24H27NO2/c1-24(16-18-10-4-2-5-11-18)21-15-9-8-14-20(21)22(26)25(23(24)27)17-19-12-6-3-7-13-19/h3,6-9,12-15,18H,2,4-5,10-11,16-17H2,1H3
InChIKeyUJXZHBDWBLRVQI-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.10
Rot. Bonds4

About 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione

2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione (PubChem CID 138982714) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione
PubChem CID138982714
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione
SMILESCC1(CC2CCCCC2)C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C24H27NO2/c1-24(16-18-10-4-2-5-11-18)21-15-9-8-14-20(21)22(26)25(23(24)27)17-19-12-6-3-7-13-19/h3,6-9,12-15,18H,2,4-5,10-11,16-17H2,1H3
InChIKeyUJXZHBDWBLRVQI-UHFFFAOYSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.10
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

4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione
CID 138982712
3-(cyclohexylmethyl)-1,3-dimethylindol-2-one
CID 102226125
2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid
CID 175312134
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422653
1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 71490768
(3S)-1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-3-hydroxyindol-2-one
CID 72697986
1-benzyl-4-[4-(cyclohexylmethyl)-1-methylpiperidin-4-yl]piperazine
CID 59639412
1-amino-7-(cyclopropylmethyl)-7-methyl-5H-benzo[d][1]benzazepin-6-one
CID 139839868
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-cyclopentyl-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetic acid
CID 58136304
3-benzyl-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 103599854

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione?
The IUPAC name of 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione (CID 138982714) is 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione.
What is the SMILES notation for 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione?
The canonical SMILES for 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione is CC1(CC2CCCCC2)C(=O)N(Cc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione?
The InChIKey is UJXZHBDWBLRVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-24(16-18-10-4-2-5-11-18)21-15-9-8-14-20(21)22(26)25(23(24)27)17-19-12-6-3-7-13-19/h3,6-9,12-15,18H,2,4-5,10-11,16-17H2,1H3.
What are the key properties of 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione?
2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione has a molecular weight of 361.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione is sourced from PubChem (CID 138982714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).