6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C23H25N3O4S — CID 59534883

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)OCCO4)cc3ccncc23)CC1
InChIInChI=1S/C23H25N3O4S/c1-31(27,28)26-8-5-19(6-9-26)25-21-13-18(12-17-4-7-24-15-20(17)21)16-2-3-22-23(14-16)30-11-10-29-22/h2-4,7,12-15,19,25H,5-6,8-11H2,1H3
InChIKeyRTVULDJOLXJRFI-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.51
Rot. Bonds4

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534883) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534883
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)OCCO4)cc3ccncc23)CC1
InChIInChI=1S/C23H25N3O4S/c1-31(27,28)26-8-5-19(6-9-26)25-21-13-18(12-17-4-7-24-15-20(17)21)16-2-3-22-23(14-16)30-11-10-29-22/h2-4,7,12-15,19,25H,5-6,8-11H2,1H3
InChIKeyRTVULDJOLXJRFI-UHFFFAOYSA-N
XLogP3.51
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534883) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)OCCO4)cc3ccncc23)CC1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is RTVULDJOLXJRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-31(27,28)26-8-5-19(6-9-26)25-21-13-18(12-17-4-7-24-15-20(17)21)16-2-3-22-23(14-16)30-11-10-29-22/h2-4,7,12-15,19,25H,5-6,8-11H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 439.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).