5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile

C25H26N4O3S — CID 59535228

IUPAC5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1C#N
InChIInChI=1S/C25H26N4O3S/c1-32-25-5-2-17(12-20(25)15-26)19-13-18-6-9-27-16-23(18)24(14-19)28-21-7-10-29(11-8-21)33(30,31)22-3-4-22/h2,5-6,9,12-14,16,21-22,28H,3-4,7-8,10-11H2,1H3
InChIKeyLDTJHQNLRSLGIL-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.15
Rot. Bonds6

About 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile

5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile (PubChem CID 59535228) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile
PubChem CID59535228
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1C#N
InChIInChI=1S/C25H26N4O3S/c1-32-25-5-2-17(12-20(25)15-26)19-13-18-6-9-27-16-23(18)24(14-19)28-21-7-10-29(11-8-21)33(30,31)22-3-4-22/h2,5-6,9,12-14,16,21-22,28H,3-4,7-8,10-11H2,1H3
InChIKeyLDTJHQNLRSLGIL-UHFFFAOYSA-N
XLogP4.15
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile (CID 59535228) is 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile is COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1C#N.
What is the InChIKey of 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile?
The InChIKey is LDTJHQNLRSLGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-32-25-5-2-17(12-20(25)15-26)19-13-18-6-9-27-16-23(18)24(14-19)28-21-7-10-29(11-8-21)33(30,31)22-3-4-22/h2,5-6,9,12-14,16,21-22,28H,3-4,7-8,10-11H2,1H3.
What are the key properties of 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile?
5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile has a molecular weight of 462.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 59535228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).