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

C27H26N4O2 — CID 139526819

IUPAC4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C27H26N4O2/c28-15-20-9-11-21(12-10-20)16-30-25-7-3-4-8-26(25)31(27(30)33)19-24(32)18-29-14-13-22-5-1-2-6-23(22)17-29/h1-12,24,32H,13-14,16-19H2
InChIKeyLNBAKRYYBIIMOS-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.14
Rot. Bonds6

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

4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile (PubChem CID 139526819) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
PubChem CID139526819
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C27H26N4O2/c28-15-20-9-11-21(12-10-20)16-30-25-7-3-4-8-26(25)31(27(30)33)19-24(32)18-29-14-13-22-5-1-2-6-23(22)17-29/h1-12,24,32H,13-14,16-19H2
InChIKeyLNBAKRYYBIIMOS-UHFFFAOYSA-N
XLogP3.14
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-oxobenzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile (CID 139526819) is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3ccccc32)cc1.
What is the InChIKey of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is LNBAKRYYBIIMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c28-15-20-9-11-21(12-10-20)16-30-25-7-3-4-8-26(25)31(27(30)33)19-24(32)18-29-14-13-22-5-1-2-6-23(22)17-29/h1-12,24,32H,13-14,16-19H2.
What are the key properties of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile?
4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 438.53 g/mol, XLogP of 3.14, 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-oxobenzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 139526819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).