1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one

C25H28N4O2 — CID 76684521

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one
SMILESO=C1CN(c2cccc3cccnc23)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H28N4O2/c30-22(16-27-12-10-19-5-1-2-6-21(19)15-27)17-29-14-13-28(18-24(29)31)23-9-3-7-20-8-4-11-26-25(20)23/h1-9,11,22,30H,10,12-18H2
InChIKeyJBBUNYHTLRNBRT-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.30
Rot. Bonds5

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one (PubChem CID 76684521) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one
PubChem CID76684521
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one
SMILESO=C1CN(c2cccc3cccnc23)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H28N4O2/c30-22(16-27-12-10-19-5-1-2-6-21(19)15-27)17-29-14-13-28(18-24(29)31)23-9-3-7-20-8-4-11-26-25(20)23/h1-9,11,22,30H,10,12-18H2
InChIKeyJBBUNYHTLRNBRT-UHFFFAOYSA-N
XLogP2.30
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one with MolForge

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Related Compounds

3-(3,4-dihydro-2H-quinolin-1-yl)-N-quinolin-8-ylpropanamide
CID 109035056
1-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)piperazin-1-yl]-4-quinolin-5-ylbutan-1-one
CID 162666311
2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholino-ethanone
CID 72546064
2-(4-phenylpiperazin-1-yl)-N-(3-quinoxalin-2-ylphenyl)acetamide
CID 3759112
2-(piperidin-1-yl)-N-[3-(quinoxalin-2-yl)phenyl]acetamide
CID 46916365
2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 59176517
2-[1-[[4-Aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 72535506
1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(5-morpholinopyridin-3-yl)piperazin-2-one
CID 76684525
1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 139519909
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 76684726
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 76684825
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-2-carboxamide
CID 117683187

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one (CID 76684521) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one is O=C1CN(c2cccc3cccnc23)CCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one?
The InChIKey is JBBUNYHTLRNBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-22(16-27-12-10-19-5-1-2-6-21(19)15-27)17-29-14-13-28(18-24(29)31)23-9-3-7-20-8-4-11-26-25(20)23/h1-9,11,22,30H,10,12-18H2.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one has a molecular weight of 416.53 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one is sourced from PubChem (CID 76684521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).