1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one

C17H25N3O — CID 115104959

IUPAC1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2cccc3c2CNCC3)CC1
InChIInChI=1S/C17H25N3O/c1-19-9-11-20(12-10-19)17(21)6-5-14-3-2-4-15-7-8-18-13-16(14)15/h2-4,18H,5-13H2,1H3
InChIKeyPQGMZNHSWIZKJJ-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.04
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one

1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one (PubChem CID 115104959) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
PubChem CID115104959
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2cccc3c2CNCC3)CC1
InChIInChI=1S/C17H25N3O/c1-19-9-11-20(12-10-19)17(21)6-5-14-3-2-4-15-7-8-18-13-16(14)15/h2-4,18H,5-13H2,1H3
InChIKeyPQGMZNHSWIZKJJ-UHFFFAOYSA-N
XLogP1.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one (CID 115104959) is 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one is CN1CCN(C(=O)CCc2cccc3c2CNCC3)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one?
The InChIKey is PQGMZNHSWIZKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-19-9-11-20(12-10-19)17(21)6-5-14-3-2-4-15-7-8-18-13-16(14)15/h2-4,18H,5-13H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one?
1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one has a molecular weight of 287.41 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one is sourced from PubChem (CID 115104959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).