4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one

C18H25N3O3 — CID 76684722

IUPAC4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
SMILESCC(=O)N1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)C1
InChIInChI=1S/C18H25N3O3/c1-14(22)20-8-9-21(18(24)13-20)12-17(23)11-19-7-6-15-4-2-3-5-16(15)10-19/h2-5,17,23H,6-13H2,1H3
InChIKeyGCUPJHFTHICOMX-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.10
Rot. Bonds4

About 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one

4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one (PubChem CID 76684722) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
PubChem CID76684722
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
SMILESCC(=O)N1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)C1
InChIInChI=1S/C18H25N3O3/c1-14(22)20-8-9-21(18(24)13-20)12-17(23)11-19-7-6-15-4-2-3-5-16(15)10-19/h2-5,17,23H,6-13H2,1H3
InChIKeyGCUPJHFTHICOMX-UHFFFAOYSA-N
XLogP0.10
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The IUPAC name of 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one (CID 76684722) is 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The canonical SMILES for 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one is CC(=O)N1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)C1.
What is the InChIKey of 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The InChIKey is GCUPJHFTHICOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14(22)20-8-9-21(18(24)13-20)12-17(23)11-19-7-6-15-4-2-3-5-16(15)10-19/h2-5,17,23H,6-13H2,1H3.
What are the key properties of 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one has a molecular weight of 331.42 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one is sourced from PubChem (CID 76684722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).