1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol

C16H22N4O — CID 121415522

IUPAC1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol
SMILESNCC(O)CN1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C16H22N4O/c17-11-14(21)12-19-7-9-20(10-8-19)16-15-4-2-1-3-13(15)5-6-18-16/h1-6,14,21H,7-12,17H2
InChIKeyZEMXLWVIPABNMB-UHFFFAOYSA-N
MW286.38 g/mol
LogP0.68
Rot. Bonds4

About 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol

1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol (PubChem CID 121415522) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol
PubChem CID121415522
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol
SMILESNCC(O)CN1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C16H22N4O/c17-11-14(21)12-19-7-9-20(10-8-19)16-15-4-2-1-3-13(15)5-6-18-16/h1-6,14,21H,7-12,17H2
InChIKeyZEMXLWVIPABNMB-UHFFFAOYSA-N
XLogP0.68
TPSA65.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol (CID 121415522) is 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol is NCC(O)CN1CCN(c2nccc3ccccc23)CC1.
What is the InChIKey of 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol?
The InChIKey is ZEMXLWVIPABNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-11-14(21)12-19-7-9-20(10-8-19)16-15-4-2-1-3-13(15)5-6-18-16/h1-6,14,21H,7-12,17H2.
What are the key properties of 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol?
1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 286.38 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 121415522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).