3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

C20H30N2O3S — CID 110644483

IUPAC3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCc2ccc(S(=O)(=O)N3CCCCC3)cc2C1
InChIInChI=1S/C20H30N2O3S/c1-20(2,3)14-19(23)21-12-9-16-7-8-18(13-17(16)15-21)26(24,25)22-10-5-4-6-11-22/h7-8,13H,4-6,9-12,14-15H2,1-3H3
InChIKeyWHPJSHPJAUIENN-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.18
Rot. Bonds3

About 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 110644483) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID110644483
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCc2ccc(S(=O)(=O)N3CCCCC3)cc2C1
InChIInChI=1S/C20H30N2O3S/c1-20(2,3)14-19(23)21-12-9-16-7-8-18(13-17(16)15-21)26(24,25)22-10-5-4-6-11-22/h7-8,13H,4-6,9-12,14-15H2,1-3H3
InChIKeyWHPJSHPJAUIENN-UHFFFAOYSA-N
XLogP3.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110644460
2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 70722162
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
(2-methylpyrazol-3-yl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70769575
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 8925068
(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644446
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 110644483) is 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is CC(C)(C)CC(=O)N1CCc2ccc(S(=O)(=O)N3CCCCC3)cc2C1.
What is the InChIKey of 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is WHPJSHPJAUIENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-20(2,3)14-19(23)21-12-9-16-7-8-18(13-17(16)15-21)26(24,25)22-10-5-4-6-11-22/h7-8,13H,4-6,9-12,14-15H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 378.54 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 110644483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).