(5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

C22H24N4O5S — CID 25171835

About (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

(5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 25171835) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
• PubChem CID: 25171835
• Molecular Formula: C22H24N4O5S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.15
• IUPAC Name: (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
• SMILES: CN1CCc2c(C#CC3=CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)cccc2C1=O
• InChI: InChI=1S/C22H24N4O5S/c1-22(20(28)23-21(29)24-22)14-32(30,31)26-12-8-15(9-13-26)6-7-16-4-3-5-18-17(16)10-11-25(2)19(18)27/h3-5,8H,9-14H2,1-2H3,(H2,23,24,28,29)/t22-/m1/s1
• InChIKey: RTWBIUWKFHDVAW-JOCHJYFZSA-N
• XLogP: 0.23
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	0.23
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 (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 25171835) is (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is CN1CCc2c(C#CC3=CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)cccc2C1=O.

What is the InChIKey of (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?

The InChIKey is RTWBIUWKFHDVAW-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-22(20(28)23-21(29)24-22)14-32(30,31)26-12-8-15(9-13-26)6-7-16-4-3-5-18-17(16)10-11-25(2)19(18)27/h3-5,8H,9-14H2,1-2H3,(H2,23,24,28,29)/t22-/m1/s1.

What are the key properties of (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?

(5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 456.52 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-methyl-5-[[4-[2-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 25171835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).