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

C24H28N4O2 — CID 139526986

IUPAC4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile
SMILESCc1cc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)ccc1C#N
InChIInChI=1S/C24H28N4O2/c1-18-12-19(6-7-21(18)13-25)14-27-10-11-28(24(27)30)17-23(29)16-26-9-8-20-4-2-3-5-22(20)15-26/h2-7,12,23,29H,8-11,14-17H2,1H3
InChIKeyBWTKHNCZAQPMFV-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.52
Rot. Bonds6

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

4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile (PubChem CID 139526986) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile
PubChem CID139526986
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile
SMILESCc1cc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)ccc1C#N
InChIInChI=1S/C24H28N4O2/c1-18-12-19(6-7-21(18)13-25)14-27-10-11-28(24(27)30)17-23(29)16-26-9-8-20-4-2-3-5-22(20)15-26/h2-7,12,23,29H,8-11,14-17H2,1H3
InChIKeyBWTKHNCZAQPMFV-UHFFFAOYSA-N
XLogP2.52
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.52
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]methyl]-2-methylbenzonitrile?
The IUPAC name of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile (CID 139526986) is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile is Cc1cc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)ccc1C#N.
What is the InChIKey of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile?
The InChIKey is BWTKHNCZAQPMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-12-19(6-7-21(18)13-25)14-27-10-11-28(24(27)30)17-23(29)16-26-9-8-20-4-2-3-5-22(20)15-26/h2-7,12,23,29H,8-11,14-17H2,1H3.
What are the key properties of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile?
4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-methylbenzonitrile has a molecular weight of 404.51 g/mol, XLogP of 2.52, 6 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]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 139526986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).