3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol

C25H31N3O3S — CID 59535323

IUPAC3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCCO)cc3)cc3ccncc23)CC1
InChIInChI=1S/C25H31N3O3S/c1-2-32(30,31)28-13-10-23(11-14-28)27-25-17-22(16-21-9-12-26-18-24(21)25)20-7-5-19(6-8-20)4-3-15-29/h5-9,12,16-18,23,27,29H,2-4,10-11,13-15H2,1H3
InChIKeyPYBDKSVCNWYSLG-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.05
Rot. Bonds8

About 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol

3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol (PubChem CID 59535323) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol
PubChem CID59535323
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCCO)cc3)cc3ccncc23)CC1
InChIInChI=1S/C25H31N3O3S/c1-2-32(30,31)28-13-10-23(11-14-28)27-25-17-22(16-21-9-12-26-18-24(21)25)20-7-5-19(6-8-20)4-3-15-29/h5-9,12,16-18,23,27,29H,2-4,10-11,13-15H2,1H3
InChIKeyPYBDKSVCNWYSLG-UHFFFAOYSA-N
XLogP4.05
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol?
The IUPAC name of 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol (CID 59535323) is 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol?
The canonical SMILES for 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCCO)cc3)cc3ccncc23)CC1.
What is the InChIKey of 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol?
The InChIKey is PYBDKSVCNWYSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-2-32(30,31)28-13-10-23(11-14-28)27-25-17-22(16-21-9-12-26-18-24(21)25)20-7-5-19(6-8-20)4-3-15-29/h5-9,12,16-18,23,27,29H,2-4,10-11,13-15H2,1H3.
What are the key properties of 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol?
3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol has a molecular weight of 453.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol is sourced from PubChem (CID 59535323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).