4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one

C23H29N3O3 — CID 45179310

IUPAC4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)CCN1
InChIInChI=1S/C23H29N3O3/c27-21(15-25-11-9-19-3-1-2-4-20(19)14-25)17-29-22-7-5-18(6-8-22)13-26-12-10-24-23(28)16-26/h1-8,21,27H,9-17H2,(H,24,28)
InChIKeyCQIOJHIYJPOBHC-UHFFFAOYSA-N
MW395.50 g/mol
LogP1.42
Rot. Bonds7

About 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one

4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one (PubChem CID 45179310) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one
PubChem CID45179310
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)CCN1
InChIInChI=1S/C23H29N3O3/c27-21(15-25-11-9-19-3-1-2-4-20(19)14-25)17-29-22-7-5-18(6-8-22)13-26-12-10-24-23(28)16-26/h1-8,21,27H,9-17H2,(H,24,28)
InChIKeyCQIOJHIYJPOBHC-UHFFFAOYSA-N
XLogP1.42
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one with MolForge

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Related Compounds

4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-2-one
CID 2421334
4-[[4-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]phenyl]methyl]piperazin-2-one
CID 172659890
4-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 18086489
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 43213542
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45174990
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
4-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperazin-2-one
CID 18081715
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one (CID 45179310) is 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one is O=C1CN(Cc2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)CCN1.
What is the InChIKey of 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one?
The InChIKey is CQIOJHIYJPOBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c27-21(15-25-11-9-19-3-1-2-4-20(19)14-25)17-29-22-7-5-18(6-8-22)13-26-12-10-24-23(28)16-26/h1-8,21,27H,9-17H2,(H,24,28).
What are the key properties of 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one?
4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one has a molecular weight of 395.50 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 45179310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).