3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile

C24H26N4O3S — CID 59535145

IUPAC3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(OC)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H26N4O3S/c1-3-32(29,30)28-8-5-21(6-9-28)27-24-14-20(12-18-4-7-26-16-23(18)24)19-10-17(15-25)11-22(13-19)31-2/h4,7,10-14,16,21,27H,3,5-6,8-9H2,1-2H3
InChIKeyKJEAWEKDNUYHMP-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.01
Rot. Bonds6

About 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile

3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile (PubChem CID 59535145) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile
PubChem CID59535145
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(OC)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H26N4O3S/c1-3-32(29,30)28-8-5-21(6-9-28)27-24-14-20(12-18-4-7-26-16-23(18)24)19-10-17(15-25)11-22(13-19)31-2/h4,7,10-14,16,21,27H,3,5-6,8-9H2,1-2H3
InChIKeyKJEAWEKDNUYHMP-UHFFFAOYSA-N
XLogP4.01
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile?
The IUPAC name of 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile (CID 59535145) is 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile?
The canonical SMILES for 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(OC)c3)cc3ccncc23)CC1.
What is the InChIKey of 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile?
The InChIKey is KJEAWEKDNUYHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-3-32(29,30)28-8-5-21(6-9-28)27-24-14-20(12-18-4-7-26-16-23(18)24)19-10-17(15-25)11-22(13-19)31-2/h4,7,10-14,16,21,27H,3,5-6,8-9H2,1-2H3.
What are the key properties of 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile?
3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile has a molecular weight of 450.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile is sourced from PubChem (CID 59535145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).