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

C25H30N4O2 — CID 139526990

IUPAC4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile
SMILESCC1(C)CN(Cc2ccc(C#N)cc2)C(=O)N1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H30N4O2/c1-25(2)18-28(14-20-9-7-19(13-26)8-10-20)24(31)29(25)17-23(30)16-27-12-11-21-5-3-4-6-22(21)15-27/h3-10,23,30H,11-12,14-18H2,1-2H3
InChIKeyCFWIOFLDKMVDHR-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.99
Rot. Bonds6

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

4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 139526990) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile
PubChem CID139526990
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile
SMILESCC1(C)CN(Cc2ccc(C#N)cc2)C(=O)N1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H30N4O2/c1-25(2)18-28(14-20-9-7-19(13-26)8-10-20)24(31)29(25)17-23(30)16-27-12-11-21-5-3-4-6-22(21)15-27/h3-10,23,30H,11-12,14-18H2,1-2H3
InChIKeyCFWIOFLDKMVDHR-UHFFFAOYSA-N
XLogP2.99
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.99
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]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile (CID 139526990) is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile is CC1(C)CN(Cc2ccc(C#N)cc2)C(=O)N1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is CFWIOFLDKMVDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-25(2)18-28(14-20-9-7-19(13-26)8-10-20)24(31)29(25)17-23(30)16-27-12-11-21-5-3-4-6-22(21)15-27/h3-10,23,30H,11-12,14-18H2,1-2H3.
What are the key properties of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile?
4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 418.54 g/mol, XLogP of 2.99, 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]-4,4-dimethyl-2-oxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 139526990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).