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

C24H27N3O4S — CID 59535079

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)OCCO4)cc3ccncc23)CC1
InChIInChI=1S/C24H27N3O4S/c1-2-32(28,29)27-9-6-20(7-10-27)26-22-14-19(13-18-5-8-25-16-21(18)22)17-3-4-23-24(15-17)31-12-11-30-23/h3-5,8,13-16,20,26H,2,6-7,9-12H2,1H3
InChIKeyLSJPHEQEPQDMHA-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.90
Rot. Bonds5

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

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59535079) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59535079
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)OCCO4)cc3ccncc23)CC1
InChIInChI=1S/C24H27N3O4S/c1-2-32(28,29)27-9-6-20(7-10-27)26-22-14-19(13-18-5-8-25-16-21(18)22)17-3-4-23-24(15-17)31-12-11-30-23/h3-5,8,13-16,20,26H,2,6-7,9-12H2,1H3
InChIKeyLSJPHEQEPQDMHA-UHFFFAOYSA-N
XLogP3.90
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.90
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-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59535079) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCS(=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-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is LSJPHEQEPQDMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-32(28,29)27-9-6-20(7-10-27)26-22-14-19(13-18-5-8-25-16-21(18)22)17-3-4-23-24(15-17)31-12-11-30-23/h3-5,8,13-16,20,26H,2,6-7,9-12H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 453.56 g/mol, XLogP of 3.90, 5 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-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59535079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).