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

C22H26N4O3S — CID 67403283

IUPAC[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CO)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H26N4O3S/c1-2-30(28,29)26-7-4-20(5-8-26)25-22-11-18(10-17-3-6-23-14-21(17)22)19-9-16(15-27)12-24-13-19/h3,6,9-14,20,25,27H,2,4-5,7-8,15H2,1H3
InChIKeyGLRLBJYFRYHEJA-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.02
Rot. Bonds6

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

[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol (PubChem CID 67403283) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is [5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol
PubChem CID67403283
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CO)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H26N4O3S/c1-2-30(28,29)26-7-4-20(5-8-26)25-22-11-18(10-17-3-6-23-14-21(17)22)19-9-16(15-27)12-24-13-19/h3,6,9-14,20,25,27H,2,4-5,7-8,15H2,1H3
InChIKeyGLRLBJYFRYHEJA-UHFFFAOYSA-N
XLogP3.02
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol (CID 67403283) is [5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol is CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CO)c3)cc3ccncc23)CC1.
What is the InChIKey of [5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol?
The InChIKey is GLRLBJYFRYHEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-2-30(28,29)26-7-4-20(5-8-26)25-22-11-18(10-17-3-6-23-14-21(17)22)19-9-16(15-27)12-24-13-19/h3,6,9-14,20,25,27H,2,4-5,7-8,15H2,1H3.
What are the key properties of [5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol?
[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol has a molecular weight of 426.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 67403283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).