2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

C21H21NO2 — CID 90994062

IUPAC2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC(=O)c1ccc2c(c1)CC(C)(C)N=C2CC(=O)c1ccccc1
InChIInChI=1S/C21H21NO2/c1-14(23)16-9-10-18-17(11-16)13-21(2,3)22-19(18)12-20(24)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
InChIKeyAVWDGVHGBPPNQX-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.29
Rot. Bonds4

About 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (PubChem CID 90994062) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
PubChem CID90994062
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC(=O)c1ccc2c(c1)CC(C)(C)N=C2CC(=O)c1ccccc1
InChIInChI=1S/C21H21NO2/c1-14(23)16-9-10-18-17(11-16)13-21(2,3)22-19(18)12-20(24)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
InChIKeyAVWDGVHGBPPNQX-UHFFFAOYSA-N
XLogP4.29
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
16-Azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
CID 5242334
2-(1-Oxo-4-propan-2-yliminonaphthalen-2-yl)-4-propan-2-yliminonaphthalen-1-one
CID 44465701
2-(1-Oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
CID 46180669
2-Hydrazinylidene-1-(2,3,4,5,6-pentamethylphenyl)-2-phenylethanone
CID 2803521
1-(4,4-Dimethyl-2,6-dioxocyclohexyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 14947009
2',5',5'-Trimethyl-4',5'-dihydro-4h-spiro[naphthalene-1,3'-pyrrol]-4-one
CID 3964479
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 71541514
1-(alpha-Acetylbenzyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 78436461
(3-Methyl-3-phenylisoindol-1-yl)-phenylmethanone
CID 10335626

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (CID 90994062) is 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is CC(=O)c1ccc2c(c1)CC(C)(C)N=C2CC(=O)c1ccccc1.
What is the InChIKey of 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The InChIKey is AVWDGVHGBPPNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-14(23)16-9-10-18-17(11-16)13-21(2,3)22-19(18)12-20(24)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone has a molecular weight of 319.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is sourced from PubChem (CID 90994062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).