4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile

C25H28N4O3 — CID 139526992

About 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile

4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 139526992) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
• PubChem CID: 139526992
• Molecular Formula: C25H28N4O3
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.22
• IUPAC Name: 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
• SMILES: CC1(C)C(=O)N(Cc2ccc(C#N)cc2)C(=O)N1CC(O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C25H28N4O3/c1-25(2)23(31)28(14-19-9-7-18(13-26)8-10-19)24(32)29(25)17-22(30)16-27-12-11-20-5-3-4-6-21(20)15-27/h3-10,22,30H,11-12,14-17H2,1-2H3
• InChIKey: QQPFKAJPPDMCQM-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (CID 139526992) is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-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-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is CC1(C)C(=O)N(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-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?

The InChIKey is QQPFKAJPPDMCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2)23(31)28(14-19-9-7-18(13-26)8-10-19)24(32)29(25)17-22(30)16-27-12-11-20-5-3-4-6-21(20)15-27/h3-10,22,30H,11-12,14-17H2,1-2H3.

What are the key properties of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?

4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 432.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 139526992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).