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

C25H29N3O4S — CID 59534705

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine
SMILESCOc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1OC
InChIInChI=1S/C25H29N3O4S/c1-31-24-6-3-17(15-25(24)32-2)19-13-18-7-10-26-16-22(18)23(14-19)27-20-8-11-28(12-9-20)33(29,30)21-4-5-21/h3,6-7,10,13-16,20-21,27H,4-5,8-9,11-12H2,1-2H3
InChIKeyWWKNXSFLPPVREW-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.29
Rot. Bonds7

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

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine (PubChem CID 59534705) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine
PubChem CID59534705
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine
SMILESCOc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1OC
InChIInChI=1S/C25H29N3O4S/c1-31-24-6-3-17(15-25(24)32-2)19-13-18-7-10-26-16-22(18)23(14-19)27-20-8-11-28(12-9-20)33(29,30)21-4-5-21/h3,6-7,10,13-16,20-21,27H,4-5,8-9,11-12H2,1-2H3
InChIKeyWWKNXSFLPPVREW-UHFFFAOYSA-N
XLogP4.29
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine (CID 59534705) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine is COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1OC.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine?
The InChIKey is WWKNXSFLPPVREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-31-24-6-3-17(15-25(24)32-2)19-13-18-7-10-26-16-22(18)23(14-19)27-20-8-11-28(12-9-20)33(29,30)21-4-5-21/h3,6-7,10,13-16,20-21,27H,4-5,8-9,11-12H2,1-2H3.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine has a molecular weight of 467.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine is sourced from PubChem (CID 59534705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).