7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride

C16H24ClN3O3S — CID 119975001

IUPAC7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CC1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-11(17)12-5-8-19(9-6-12)23(21,22)14-3-2-13-4-7-18-16(20)15(13)10-14;/h2-3,10-12H,4-9,17H2,1H3,(H,18,20);1H
InChIKeyCVSAWMDEHAWNMO-UHFFFAOYSA-N
MW373.91 g/mol
LogP1.14
Rot. Bonds3

About 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride

7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride (PubChem CID 119975001) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
PubChem CID119975001
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CC1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-11(17)12-5-8-19(9-6-12)23(21,22)14-3-2-13-4-7-18-16(20)15(13)10-14;/h2-3,10-12H,4-9,17H2,1H3,(H,18,20);1H
InChIKeyCVSAWMDEHAWNMO-UHFFFAOYSA-N
XLogP1.14
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride with MolForge

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Related Compounds

7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 119990641
7-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 120779618
1-[6-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119975059
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 119974817
N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 90259153
1-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)piperidin-4-yl]ethanol
CID 106836439
7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 128998759
1-[1-(3-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974927
7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 120719053
1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974631
N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
CID 119971403

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride?
The IUPAC name of 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride (CID 119975001) is 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride?
The canonical SMILES for 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride is CC(N)C1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CC1.Cl.
What is the InChIKey of 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride?
The InChIKey is CVSAWMDEHAWNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.ClH/c1-11(17)12-5-8-19(9-6-12)23(21,22)14-3-2-13-4-7-18-16(20)15(13)10-14;/h2-3,10-12H,4-9,17H2,1H3,(H,18,20);1H.
What are the key properties of 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride?
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride has a molecular weight of 373.91 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 119975001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).