4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol

C22H23BrN2O — CID 13466237

IUPAC4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol
SMILESOC1(c2ncc(Br)c3ccccc23)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C22H23BrN2O/c23-20-16-24-21(19-9-5-4-8-18(19)20)22(26)11-14-25(15-12-22)13-10-17-6-2-1-3-7-17/h1-9,16,26H,10-15H2
InChIKeyAXGWYIJYTABYDN-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.52
Rot. Bonds4

About 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol

4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol (PubChem CID 13466237) has the molecular formula C22H23BrN2O and a molecular weight of 411.34 g/mol. Its IUPAC name is 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol.

Molecular Properties

Compound Name4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol
PubChem CID13466237
Molecular FormulaC22H23BrN2O
Molecular Weight411.34 g/mol
Exact Mass410.10
IUPAC Name4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol
SMILESOC1(c2ncc(Br)c3ccccc23)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C22H23BrN2O/c23-20-16-24-21(19-9-5-4-8-18(19)20)22(26)11-14-25(15-12-22)13-10-17-6-2-1-3-7-17/h1-9,16,26H,10-15H2
InChIKeyAXGWYIJYTABYDN-UHFFFAOYSA-N
XLogP4.52
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol?
The IUPAC name of 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol (CID 13466237) is 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol.
What is the SMILES notation for 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol?
The canonical SMILES for 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol is OC1(c2ncc(Br)c3ccccc23)CCN(CCc2ccccc2)CC1.
What is the InChIKey of 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol?
The InChIKey is AXGWYIJYTABYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O/c23-20-16-24-21(19-9-5-4-8-18(19)20)22(26)11-14-25(15-12-22)13-10-17-6-2-1-3-7-17/h1-9,16,26H,10-15H2.
What are the key properties of 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol?
4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol has a molecular weight of 411.34 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoisoquinolin-1-yl)-1-(2-phenylethyl)piperidin-4-ol is sourced from PubChem (CID 13466237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).