4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile

C22H24N4O2 — CID 139513107

IUPAC4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C22H24N4O2/c23-13-17-5-7-20(8-6-17)26-12-11-25(22(26)28)16-21(27)15-24-10-9-18-3-1-2-4-19(18)14-24/h1-8,21,27H,9-12,14-16H2
InChIKeyRAXQQOAYVPLOSO-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.22
Rot. Bonds5

About 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile

4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile (PubChem CID 139513107) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile
PubChem CID139513107
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C22H24N4O2/c23-13-17-5-7-20(8-6-17)26-12-11-25(22(26)28)16-21(27)15-24-10-9-18-3-1-2-4-19(18)14-24/h1-8,21,27H,9-12,14-16H2
InChIKeyRAXQQOAYVPLOSO-UHFFFAOYSA-N
XLogP2.22
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile (CID 139513107) is 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile?
The InChIKey is RAXQQOAYVPLOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c23-13-17-5-7-20(8-6-17)26-12-11-25(22(26)28)16-21(27)15-24-10-9-18-3-1-2-4-19(18)14-24/h1-8,21,27H,9-12,14-16H2.
What are the key properties of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile?
4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile has a molecular weight of 376.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 139513107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).