6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C24H29N3O4S — CID 59535087

IUPAC6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(OC)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H29N3O4S/c1-4-32(28,29)27-11-8-20(9-12-27)26-22-14-19(13-18-7-10-25-16-21(18)22)17-5-6-23(30-2)24(15-17)31-3/h5-7,10,13-16,20,26H,4,8-9,11-12H2,1-3H3
InChIKeyGAWZMMGSGOIQQA-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.14
Rot. Bonds7

About 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59535087) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59535087
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(OC)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H29N3O4S/c1-4-32(28,29)27-11-8-20(9-12-27)26-22-14-19(13-18-7-10-25-16-21(18)22)17-5-6-23(30-2)24(15-17)31-3/h5-7,10,13-16,20,26H,4,8-9,11-12H2,1-3H3
InChIKeyGAWZMMGSGOIQQA-UHFFFAOYSA-N
XLogP4.14
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59535087) is 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(OC)c3)cc3ccncc23)CC1.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is GAWZMMGSGOIQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-32(28,29)27-11-8-20(9-12-27)26-22-14-19(13-18-7-10-25-16-21(18)22)17-5-6-23(30-2)24(15-17)31-3/h5-7,10,13-16,20,26H,4,8-9,11-12H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 455.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59535087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).