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

C26H24N4O2 — CID 139513356

IUPAC4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C26H24N4O2/c27-15-19-9-11-22(12-10-19)30-25-8-4-3-7-24(25)29(26(30)32)18-23(31)17-28-14-13-20-5-1-2-6-21(20)16-28/h1-12,23,31H,13-14,16-18H2
InChIKeySGVMZCWGWXPKOQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.08
Rot. Bonds5

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

4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile (PubChem CID 139513356) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile
PubChem CID139513356
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C26H24N4O2/c27-15-19-9-11-22(12-10-19)30-25-8-4-3-7-24(25)29(26(30)32)18-23(31)17-28-14-13-20-5-1-2-6-21(20)16-28/h1-12,23,31H,13-14,16-18H2
InChIKeySGVMZCWGWXPKOQ-UHFFFAOYSA-N
XLogP3.08
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.08
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]benzonitrile?
The IUPAC name of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile (CID 139513356) is 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile is N#Cc1ccc(-n2c(=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]benzonitrile?
The InChIKey is SGVMZCWGWXPKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c27-15-19-9-11-22(12-10-19)30-25-8-4-3-7-24(25)29(26(30)32)18-23(31)17-28-14-13-20-5-1-2-6-21(20)16-28/h1-12,23,31H,13-14,16-18H2.
What are the key properties of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile?
4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]benzonitrile has a molecular weight of 424.50 g/mol, XLogP of 3.08, 5 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]benzonitrile is sourced from PubChem (CID 139513356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).