1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione

C20H28N2O2 — CID 134311841

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione
SMILESCC1(C)CCCCN1C(=O)CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N2O2/c1-20(2)12-5-6-13-22(20)19(24)10-9-18(23)21-14-11-16-7-3-4-8-17(16)15-21/h3-4,7-8H,5-6,9-15H2,1-2H3
InChIKeyHPKNCUVJDJEPHK-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.14
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione

1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione (PubChem CID 134311841) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione
PubChem CID134311841
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione
SMILESCC1(C)CCCCN1C(=O)CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N2O2/c1-20(2)12-5-6-13-22(20)19(24)10-9-18(23)21-14-11-16-7-3-4-8-17(16)15-21/h3-4,7-8H,5-6,9-15H2,1-2H3
InChIKeyHPKNCUVJDJEPHK-UHFFFAOYSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4876009

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione (CID 134311841) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione is CC1(C)CCCCN1C(=O)CCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is HPKNCUVJDJEPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-20(2)12-5-6-13-22(20)19(24)10-9-18(23)21-14-11-16-7-3-4-8-17(16)15-21/h3-4,7-8H,5-6,9-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 328.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 134311841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).