5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione

C23H26N4O5S — CID 68876819

About 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione

5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 68876819) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 68876819
• Molecular Formula: C23H26N4O5S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.16
• IUPAC Name: 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione
• SMILES: CC(=O)N1CCc2c(C#CC3=CCN(S(=O)(=O)CC4(C)NC(=O)NC4=O)CC3)cccc2C1
• InChI: InChI=1S/C23H26N4O5S/c1-16(28)26-11-10-20-18(4-3-5-19(20)14-26)7-6-17-8-12-27(13-9-17)33(31,32)15-23(2)21(29)24-22(30)25-23/h3-5,8H,9-15H2,1-2H3,(H2,24,25,29,30)
• InChIKey: KTXACLCEHBLYSB-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione (CID 68876819) is 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione is CC(=O)N1CCc2c(C#CC3=CCN(S(=O)(=O)CC4(C)NC(=O)NC4=O)CC3)cccc2C1.

What is the InChIKey of 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is KTXACLCEHBLYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-16(28)26-11-10-20-18(4-3-5-19(20)14-26)7-6-17-8-12-27(13-9-17)33(31,32)15-23(2)21(29)24-22(30)25-23/h3-5,8H,9-15H2,1-2H3,(H2,24,25,29,30).

What are the key properties of 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione?

5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 470.55 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 68876819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).