1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine

C16H21N3O3S — CID 154782948

IUPAC1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
SMILESCON(C)C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C16H21N3O3S/c1-18(22-2)14-7-10-19(11-8-14)23(20,21)16-5-3-4-13-12-17-9-6-15(13)16/h3-6,9,12,14H,7-8,10-11H2,1-2H3
InChIKeyNCDURDCAMUIZEA-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.88
Rot. Bonds4

About 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine

1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine (PubChem CID 154782948) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
PubChem CID154782948
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
SMILESCON(C)C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C16H21N3O3S/c1-18(22-2)14-7-10-19(11-8-14)23(20,21)16-5-3-4-13-12-17-9-6-15(13)16/h3-6,9,12,14H,7-8,10-11H2,1-2H3
InChIKeyNCDURDCAMUIZEA-UHFFFAOYSA-N
XLogP1.88
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
1-isoquinolin-5-ylsulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779179
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-2-propylhydrazine
CID 68844705
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
CID 80676002
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
CID 23904900
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride
CID 139614671
N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886
5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
CID 126511189
1-isoquinolin-5-ylsulfonyl-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42476381

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine?
The IUPAC name of 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine (CID 154782948) is 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine?
The canonical SMILES for 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine is CON(C)C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine?
The InChIKey is NCDURDCAMUIZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-18(22-2)14-7-10-19(11-8-14)23(20,21)16-5-3-4-13-12-17-9-6-15(13)16/h3-6,9,12,14H,7-8,10-11H2,1-2H3.
What are the key properties of 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine?
1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine has a molecular weight of 335.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine is sourced from PubChem (CID 154782948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).