6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C25H30N4O2S — CID 59535283

IUPAC6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NC4CCC4)c3)cc3ccncc23)CC1
InChIInChI=1S/C25H30N4O2S/c1-32(30,31)29-12-9-22(10-13-29)28-25-16-20(14-19-8-11-26-17-24(19)25)18-4-2-7-23(15-18)27-21-5-3-6-21/h2,4,7-8,11,14-17,21-22,27-28H,3,5-6,9-10,12-13H2,1H3
InChIKeyUTOHIRPJDPXCDH-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.70
Rot. Bonds6

About 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59535283) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59535283
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NC4CCC4)c3)cc3ccncc23)CC1
InChIInChI=1S/C25H30N4O2S/c1-32(30,31)29-12-9-22(10-13-29)28-25-16-20(14-19-8-11-26-17-24(19)25)18-4-2-7-23(15-18)27-21-5-3-6-21/h2,4,7-8,11,14-17,21-22,27-28H,3,5-6,9-10,12-13H2,1H3
InChIKeyUTOHIRPJDPXCDH-UHFFFAOYSA-N
XLogP4.70
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59535283) is 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NC4CCC4)c3)cc3ccncc23)CC1.
What is the InChIKey of 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is UTOHIRPJDPXCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-32(30,31)29-12-9-22(10-13-29)28-25-16-20(14-19-8-11-26-17-24(19)25)18-4-2-7-23(15-18)27-21-5-3-6-21/h2,4,7-8,11,14-17,21-22,27-28H,3,5-6,9-10,12-13H2,1H3.
What are the key properties of 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 450.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59535283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).