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

C23H21NO — CID 90881328

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc3ccccc3c2)=N1
InChIInChI=1S/C23H21NO/c1-23(2)15-19-9-5-6-10-20(19)21(24-23)14-22(25)18-12-11-16-7-3-4-8-17(16)13-18/h3-13H,14-15H2,1-2H3
InChIKeyNDGVXDPXBOEAOR-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.24
Rot. Bonds3

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone (PubChem CID 90881328) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone
PubChem CID90881328
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc3ccccc3c2)=N1
InChIInChI=1S/C23H21NO/c1-23(2)15-19-9-5-6-10-20(19)21(24-23)14-22(25)18-12-11-16-7-3-4-8-17(16)13-18/h3-13H,14-15H2,1-2H3
InChIKeyNDGVXDPXBOEAOR-UHFFFAOYSA-N
XLogP5.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.24
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
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
6-(2-Phenylacetyl)naphthalene-2-carboximidamide
CID 11243198
2-Tert-butyl-4-(naphthalen-2-ylmethyl)phthalazin-1-one
CID 44411434
(10E)-10-(benzhydrylidenehydrazinylidene)phenanthren-9-one
CID 5834467
N-[(2S)-2-benzyl-2-fluoro-3,4-dihydronaphthalen-1-ylidene]benzamide
CID 134946116
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
1,1,3-Triphenylisoquinolin-4-one
CID 13525904

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone (CID 90881328) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone is CC1(C)Cc2ccccc2C(CC(=O)c2ccc3ccccc3c2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone?
The InChIKey is NDGVXDPXBOEAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-23(2)15-19-9-5-6-10-20(19)21(24-23)14-22(25)18-12-11-16-7-3-4-8-17(16)13-18/h3-13H,14-15H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone has a molecular weight of 327.43 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-2-ylethanone is sourced from PubChem (CID 90881328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).