2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile

C22H22N4O4S — CID 11575770

About 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile

2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile (PubChem CID 11575770) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile
• PubChem CID: 11575770
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile
• SMILES: C[C@]1(CS(=O)(=O)N2CCc3cc(-c4ccc(CC#N)cc4)ccc3C2)NC(=O)NC1=O
• InChI: InChI=1S/C22H22N4O4S/c1-22(20(27)24-21(28)25-22)14-31(29,30)26-11-9-18-12-17(6-7-19(18)13-26)16-4-2-15(3-5-16)8-10-23/h2-7,12H,8-9,11,13-14H2,1H3,(H2,24,25,27,28)/t22-/m1/s1
• InChIKey: DZUUXTVUBNSYHE-JOCHJYFZSA-N
• XLogP: 1.71
• TPSA: 119.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
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 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile?

The IUPAC name of 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile (CID 11575770) is 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile is C[C@]1(CS(=O)(=O)N2CCc3cc(-c4ccc(CC#N)cc4)ccc3C2)NC(=O)NC1=O.

What is the InChIKey of 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile?

The InChIKey is DZUUXTVUBNSYHE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-22(20(27)24-21(28)25-22)14-31(29,30)26-11-9-18-12-17(6-7-19(18)13-26)16-4-2-15(3-5-16)8-10-23/h2-7,12H,8-9,11,13-14H2,1H3,(H2,24,25,27,28)/t22-/m1/s1.

What are the key properties of 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile?

2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile has a molecular weight of 438.51 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]acetonitrile is sourced from PubChem (CID 11575770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).