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

C22H28N4O2 — CID 76684726

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2ccccn2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O2/c27-21(15-24-10-8-18-5-1-2-6-19(18)13-24)16-26-12-11-25(17-22(26)28)14-20-7-3-4-9-23-20/h1-7,9,21,27H,8,10-17H2
InChIKeyUSHCGKABSNTVDW-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.14
Rot. Bonds6

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 76684726) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
PubChem CID76684726
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2ccccn2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O2/c27-21(15-24-10-8-18-5-1-2-6-19(18)13-24)16-26-12-11-25(17-22(26)28)14-20-7-3-4-9-23-20/h1-7,9,21,27H,8,10-17H2
InChIKeyUSHCGKABSNTVDW-UHFFFAOYSA-N
XLogP1.14
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(pyridin-2-ylmethylamino)ethanone;oxalic acid
CID 16242967
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
1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(quinolin-8-yl)piperazin-2-one
CID 76684521
1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(5-morpholinopyridin-3-yl)piperazin-2-one
CID 76684525
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)picolinamide
CID 76903263
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
US11365205, Example 40
CID 139526962
US11365205, Example 77
CID 139527166
N'-Phenyl-N-[2-(pyridin-3-YL)-2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]ethanediamide
CID 16017489
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 168278391
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-(pyridin-3-ylmethylamino)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 168278536
1,3-Bis(3-methyl-25-isoquinolin-2-yl)-2-propanol
CID 3246124

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one (CID 76684726) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one is O=C1CN(Cc2ccccn2)CCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is USHCGKABSNTVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-21(15-24-10-8-18-5-1-2-6-19(18)13-24)16-26-12-11-25(17-22(26)28)14-20-7-3-4-9-23-20/h1-7,9,21,27H,8,10-17H2.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 380.49 g/mol, XLogP of 1.14, 6 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-(pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 76684726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).