(2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol

C23H27N3O — CID 99792215

IUPAC(2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol
SMILESO[C@H](CCc1ccccc1)CN1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C23H27N3O/c27-21(11-10-19-6-2-1-3-7-19)18-25-12-14-26(15-13-25)23-17-24-16-20-8-4-5-9-22(20)23/h1-9,16-17,21,27H,10-15,18H2/t21-/m1/s1
InChIKeyIGEPKODFJQMNPH-OAQYLSRUSA-N
MW361.49 g/mol
LogP3.35
Rot. Bonds6

About (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol

(2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol (PubChem CID 99792215) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol
PubChem CID99792215
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol
SMILESO[C@H](CCc1ccccc1)CN1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C23H27N3O/c27-21(11-10-19-6-2-1-3-7-19)18-25-12-14-26(15-13-25)23-17-24-16-20-8-4-5-9-22(20)23/h1-9,16-17,21,27H,10-15,18H2/t21-/m1/s1
InChIKeyIGEPKODFJQMNPH-OAQYLSRUSA-N
XLogP3.35
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol?
The IUPAC name of (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol (CID 99792215) is (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol.
What is the SMILES notation for (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol?
The canonical SMILES for (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol is O[C@H](CCc1ccccc1)CN1CCN(c2cncc3ccccc23)CC1.
What is the InChIKey of (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol?
The InChIKey is IGEPKODFJQMNPH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O/c27-21(11-10-19-6-2-1-3-7-19)18-25-12-14-26(15-13-25)23-17-24-16-20-8-4-5-9-22(20)23/h1-9,16-17,21,27H,10-15,18H2/t21-/m1/s1.
What are the key properties of (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol?
(2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol has a molecular weight of 361.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol is sourced from PubChem (CID 99792215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).