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

C23H24N4O2 — CID 139513131

IUPAC4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccn(CC(O)CN3CCc4ccccc4C3)c2=O)cc1
InChIInChI=1S/C23H24N4O2/c24-13-18-5-7-19(8-6-18)14-26-11-12-27(23(26)29)17-22(28)16-25-10-9-20-3-1-2-4-21(20)15-25/h1-8,11-12,22,28H,9-10,14-17H2
InChIKeyVDIIZHMFUSMRNC-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.99
Rot. Bonds6

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

4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile (PubChem CID 139513131) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile
PubChem CID139513131
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccn(CC(O)CN3CCc4ccccc4C3)c2=O)cc1
InChIInChI=1S/C23H24N4O2/c24-13-18-5-7-19(8-6-18)14-26-11-12-27(23(26)29)17-22(28)16-25-10-9-20-3-1-2-4-21(20)15-25/h1-8,11-12,22,28H,9-10,14-17H2
InChIKeyVDIIZHMFUSMRNC-UHFFFAOYSA-N
XLogP1.99
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile
CID 139511258
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[(4-hydroxyphenyl)methyl]quinazoline-2,4-dione
CID 177076986
4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one
CID 45179310
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 99850517
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazol-2-one
CID 139513783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411205
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile (CID 139513131) is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2ccn(CC(O)CN3CCc4ccccc4C3)c2=O)cc1.
What is the InChIKey of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile?
The InChIKey is VDIIZHMFUSMRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c24-13-18-5-7-19(8-6-18)14-26-11-12-27(23(26)29)17-22(28)16-25-10-9-20-3-1-2-4-21(20)15-25/h1-8,11-12,22,28H,9-10,14-17H2.
What are the key properties of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile?
4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazol-1-yl]methyl]benzonitrile has a molecular weight of 388.47 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-oxoimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 139513131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).