2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone

C22H25NO — CID 90871894

IUPAC2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC(C)c1ccc2c(c1)C(CC(=O)c1ccccc1)=NC(C)(C)C2
InChIInChI=1S/C22H25NO/c1-15(2)17-10-11-18-14-22(3,4)23-20(19(18)12-17)13-21(24)16-8-6-5-7-9-16/h5-12,15H,13-14H2,1-4H3
InChIKeyUUPOPYLYJGFJPP-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.21
Rot. Bonds4

About 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone

2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone (PubChem CID 90871894) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone
PubChem CID90871894
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC(C)c1ccc2c(c1)C(CC(=O)c1ccccc1)=NC(C)(C)C2
InChIInChI=1S/C22H25NO/c1-15(2)17-10-11-18-14-22(3,4)23-20(19(18)12-17)13-21(24)16-8-6-5-7-9-16/h5-12,15H,13-14H2,1-4H3
InChIKeyUUPOPYLYJGFJPP-UHFFFAOYSA-N
XLogP5.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-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
1-(alpha-Acetylbenzyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 78436461
(3-Methyl-3-phenylisoindol-1-yl)-phenylmethanone
CID 10335626
(3,3-Diphenylisoindol-1-yl)-(4-methylphenyl)methanone
CID 10385547
3-(4-Methylphenyl)-1,1-diphenylisoquinolin-4(1H)-one
CID 13525903

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone (CID 90871894) is 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone is CC(C)c1ccc2c(c1)C(CC(=O)c1ccccc1)=NC(C)(C)C2.
What is the InChIKey of 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone?
The InChIKey is UUPOPYLYJGFJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-15(2)17-10-11-18-14-22(3,4)23-20(19(18)12-17)13-21(24)16-8-6-5-7-9-16/h5-12,15H,13-14H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone?
2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone has a molecular weight of 319.45 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone is sourced from PubChem (CID 90871894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).