N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine

C24H26FN3O3S — CID 59534749

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine
SMILESCOc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C24H26FN3O3S/c1-31-24-5-2-16(13-22(24)25)18-12-17-6-9-26-15-21(17)23(14-18)27-19-7-10-28(11-8-19)32(29,30)20-3-4-20/h2,5-6,9,12-15,19-20,27H,3-4,7-8,10-11H2,1H3
InChIKeyAQLQSRAXENBHNA-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.42
Rot. Bonds6

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine (PubChem CID 59534749) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine
PubChem CID59534749
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine
SMILESCOc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C24H26FN3O3S/c1-31-24-5-2-16(13-22(24)25)18-12-17-6-9-26-15-21(17)23(14-18)27-19-7-10-28(11-8-19)32(29,30)20-3-4-20/h2,5-6,9,12-15,19-20,27H,3-4,7-8,10-11H2,1H3
InChIKeyAQLQSRAXENBHNA-UHFFFAOYSA-N
XLogP4.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine (CID 59534749) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine is COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine?
The InChIKey is AQLQSRAXENBHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-31-24-5-2-16(13-22(24)25)18-12-17-6-9-26-15-21(17)23(14-18)27-19-7-10-28(11-8-19)32(29,30)20-3-4-20/h2,5-6,9,12-15,19-20,27H,3-4,7-8,10-11H2,1H3.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine has a molecular weight of 455.56 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine is sourced from PubChem (CID 59534749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).