(1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol

C16H21N3O — CID 79659479

IUPAC(1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol
SMILESCN1CCN(C)C(C(O)c2cncc3ccccc23)C1
InChIInChI=1S/C16H21N3O/c1-18-7-8-19(2)15(11-18)16(20)14-10-17-9-12-5-3-4-6-13(12)14/h3-6,9-10,15-16,20H,7-8,11H2,1-2H3
InChIKeyFRQGBJWLPLUODD-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.51
Rot. Bonds2

About (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol

(1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol (PubChem CID 79659479) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol.

Molecular Properties

Compound Name(1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol
PubChem CID79659479
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol
SMILESCN1CCN(C)C(C(O)c2cncc3ccccc23)C1
InChIInChI=1S/C16H21N3O/c1-18-7-8-19(2)15(11-18)16(20)14-10-17-9-12-5-3-4-6-13(12)14/h3-6,9-10,15-16,20H,7-8,11H2,1-2H3
InChIKeyFRQGBJWLPLUODD-UHFFFAOYSA-N
XLogP1.51
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol?
The IUPAC name of (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol (CID 79659479) is (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol.
What is the SMILES notation for (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol?
The canonical SMILES for (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol is CN1CCN(C)C(C(O)c2cncc3ccccc23)C1.
What is the InChIKey of (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol?
The InChIKey is FRQGBJWLPLUODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-18-7-8-19(2)15(11-18)16(20)14-10-17-9-12-5-3-4-6-13(12)14/h3-6,9-10,15-16,20H,7-8,11H2,1-2H3.
What are the key properties of (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol?
(1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol has a molecular weight of 271.36 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpiperazin-2-yl)-isoquinolin-4-ylmethanol is sourced from PubChem (CID 79659479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).