5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one

C16H21N3O3S — CID 21278298

IUPAC5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one
SMILESCC1(C)C(N)CCCN1S(=O)(=O)c1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C16H21N3O3S/c1-16(2)14(17)7-4-10-19(16)23(21,22)13-6-3-5-12-11(13)8-9-18-15(12)20/h3,5-6,8-9,14H,4,7,10,17H2,1-2H3,(H,18,20)
InChIKeyIRWCLQZXNZKNLL-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.42
Rot. Bonds2

About 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one

5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one (PubChem CID 21278298) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one
PubChem CID21278298
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one
SMILESCC1(C)C(N)CCCN1S(=O)(=O)c1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C16H21N3O3S/c1-16(2)14(17)7-4-10-19(16)23(21,22)13-6-3-5-12-11(13)8-9-18-15(12)20/h3,5-6,8-9,14H,4,7,10,17H2,1-2H3,(H,18,20)
InChIKeyIRWCLQZXNZKNLL-UHFFFAOYSA-N
XLogP1.42
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-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

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one?
The IUPAC name of 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one (CID 21278298) is 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one.
What is the SMILES notation for 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one?
The canonical SMILES for 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one is CC1(C)C(N)CCCN1S(=O)(=O)c1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one?
The InChIKey is IRWCLQZXNZKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-16(2)14(17)7-4-10-19(16)23(21,22)13-6-3-5-12-11(13)8-9-18-15(12)20/h3,5-6,8-9,14H,4,7,10,17H2,1-2H3,(H,18,20).
What are the key properties of 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one?
5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one has a molecular weight of 335.43 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one is sourced from PubChem (CID 21278298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).