2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one

C16H23N3O — CID 115873461

IUPAC2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCN(CCN2CCc3ccccc3C2=O)CC1
InChIInChI=1S/C16H23N3O/c1-17-8-10-18(11-9-17)12-13-19-7-6-14-4-2-3-5-15(14)16(19)20/h2-5H,6-13H2,1H3
InChIKeyBCQANUUIPGEPKV-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.93
Rot. Bonds3

About 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one

2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 115873461) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID115873461
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCN(CCN2CCc3ccccc3C2=O)CC1
InChIInChI=1S/C16H23N3O/c1-17-8-10-18(11-9-17)12-13-19-7-6-14-4-2-3-5-15(14)16(19)20/h2-5H,6-13H2,1H3
InChIKeyBCQANUUIPGEPKV-UHFFFAOYSA-N
XLogP0.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 112706164
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
CID 44582187
2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 134242858
2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
CID 114163555
2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 103857929
2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one
CID 104501223
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 115873461) is 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one is CN1CCN(CCN2CCc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BCQANUUIPGEPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-17-8-10-18(11-9-17)12-13-19-7-6-14-4-2-3-5-15(14)16(19)20/h2-5H,6-13H2,1H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 273.38 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 115873461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).