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

C17H25N3O3S — CID 119990641

IUPAC7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCNCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CC1
InChIInChI=1S/C17H25N3O3S/c1-2-18-12-13-6-9-20(10-7-13)24(22,23)15-4-3-14-5-8-19-17(21)16(14)11-15/h3-4,11,13,18H,2,5-10,12H2,1H3,(H,19,21)
InChIKeySYEOLHGQDKSBPX-UHFFFAOYSA-N
MW351.47 g/mol
LogP0.98
Rot. Bonds5

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

7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 119990641) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID119990641
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCNCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CC1
InChIInChI=1S/C17H25N3O3S/c1-2-18-12-13-6-9-20(10-7-13)24(22,23)15-4-3-14-5-8-19-17(21)16(14)11-15/h3-4,11,13,18H,2,5-10,12H2,1H3,(H,19,21)
InChIKeySYEOLHGQDKSBPX-UHFFFAOYSA-N
XLogP0.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-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

Related Compounds

5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
CID 119990661
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
CID 119975001
7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
7-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 120779618
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 128998759
N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 90259153
N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
CID 119971403
N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990644
6-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119990207
N-[4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide;hydrochloride
CID 119990495
N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712006

Frequently Asked Questions

What is the IUPAC name of 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one (CID 119990641) is 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one is CCNCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CC1.
What is the InChIKey of 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is SYEOLHGQDKSBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-2-18-12-13-6-9-20(10-7-13)24(22,23)15-4-3-14-5-8-19-17(21)16(14)11-15/h3-4,11,13,18H,2,5-10,12H2,1H3,(H,19,21).
What are the key properties of 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 351.47 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 119990641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).