[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol

C22H25N3O3S — CID 59535267

IUPAC[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(CO)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H25N3O3S/c1-29(27,28)25-9-6-20(7-10-25)24-22-13-19(12-18-5-8-23-14-21(18)22)17-4-2-3-16(11-17)15-26/h2-5,8,11-14,20,24,26H,6-7,9-10,15H2,1H3
InChIKeyMOAUVQQUBOLRLF-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.23
Rot. Bonds5

About [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol

[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol (PubChem CID 59535267) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol
PubChem CID59535267
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(CO)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H25N3O3S/c1-29(27,28)25-9-6-20(7-10-25)24-22-13-19(12-18-5-8-23-14-21(18)22)17-4-2-3-16(11-17)15-26/h2-5,8,11-14,20,24,26H,6-7,9-10,15H2,1H3
InChIKeyMOAUVQQUBOLRLF-UHFFFAOYSA-N
XLogP3.23
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol?
The IUPAC name of [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol (CID 59535267) is [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol.
What is the SMILES notation for [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol?
The canonical SMILES for [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol is CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(CO)c3)cc3ccncc23)CC1.
What is the InChIKey of [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol?
The InChIKey is MOAUVQQUBOLRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-29(27,28)25-9-6-20(7-10-25)24-22-13-19(12-18-5-8-23-14-21(18)22)17-4-2-3-16(11-17)15-26/h2-5,8,11-14,20,24,26H,6-7,9-10,15H2,1H3.
What are the key properties of [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol?
[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol has a molecular weight of 411.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol is sourced from PubChem (CID 59535267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).