2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione

C21H21NO3 — CID 102286924

IUPAC2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-21(2,3)18(23)17-15-11-7-8-12-16(15)19(24)22(20(17)25)13-14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3
InChIKeyXYDZURFLXJWHIK-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.57
Rot. Bonds3

About 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione

2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione (PubChem CID 102286924) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione
PubChem CID102286924
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-21(2,3)18(23)17-15-11-7-8-12-16(15)19(24)22(20(17)25)13-14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3
InChIKeyXYDZURFLXJWHIK-UHFFFAOYSA-N
XLogP3.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione 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

methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate
CID 10400424
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
(1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 2033749
14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3767036
1-benzyl-3-(2-oxobutyl)-3H-indol-2-one
CID 53381662
N,N-diethyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 67984550
N-benzyl-N-tert-butyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51370669
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 174427636
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
(4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione
CID 86341459

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione (CID 102286924) is 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione is CC(C)(C)C(=O)C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione?
The InChIKey is XYDZURFLXJWHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)18(23)17-15-11-7-8-12-16(15)19(24)22(20(17)25)13-14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3.
What are the key properties of 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione?
2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione has a molecular weight of 335.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 102286924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).