2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone

C22H20N2O — CID 91599360

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccnc3ccccc23)=N1
InChIInChI=1S/C22H20N2O/c1-22(2)14-15-7-3-4-8-16(15)20(24-22)13-21(25)18-11-12-23-19-10-6-5-9-17(18)19/h3-12H,13-14H2,1-2H3
InChIKeyXSBFDFPWOUJRDJ-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.63
Rot. Bonds3

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone (PubChem CID 91599360) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone
PubChem CID91599360
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccnc3ccccc23)=N1
InChIInChI=1S/C22H20N2O/c1-22(2)14-15-7-3-4-8-16(15)20(24-22)13-21(25)18-11-12-23-19-10-6-5-9-17(18)19/h3-12H,13-14H2,1-2H3
InChIKeyXSBFDFPWOUJRDJ-UHFFFAOYSA-N
XLogP4.63
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone
CID 91436907
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 90736376
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 6937620
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
CID 90817463
2-bromo-1-quinolin-4-ylethanone;hydrobromide
CID 86652931
2-(2-methylphenyl)-1-quinolin-5-ylethanone
CID 81220706
2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91595280
2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90931278
1-quinolin-4-ylbut-3-yn-1-one
CID 105076388
3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
CID 711936
3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline
CID 846389
2-(3,4-dichlorophenyl)-1-quinolin-4-ylethanone
CID 105089800

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone (CID 91599360) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone is CC1(C)Cc2ccccc2C(CC(=O)c2ccnc3ccccc23)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone?
The InChIKey is XSBFDFPWOUJRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-22(2)14-15-7-3-4-8-16(15)20(24-22)13-21(25)18-11-12-23-19-10-6-5-9-17(18)19/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone has a molecular weight of 328.42 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone is sourced from PubChem (CID 91599360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).