(5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one

C23H28N4O3S — CID 143741374

About (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one

(5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one (PubChem CID 143741374) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one
• PubChem CID: 143741374
• Molecular Formula: C23H28N4O3S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.19
• IUPAC Name: (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one
• SMILES: CC(=O)N1CCc2c(C#CC3=CCN(SC[C@@]4(C)NC(O)NC4=O)CC3)cccc2C1
• InChI: InChI=1S/C23H28N4O3S/c1-16(28)26-11-10-20-18(4-3-5-19(20)14-26)7-6-17-8-12-27(13-9-17)31-15-23(2)21(29)24-22(30)25-23/h3-5,8,22,25,30H,9-15H2,1-2H3,(H,24,29)/t22?,23-/m1/s1
• InChIKey: SNEVTLMJNLXPAW-OZAIVSQSSA-N
• XLogP: 0.98
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one?

The IUPAC name of (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one (CID 143741374) is (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one.

What is the SMILES notation for (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one?

The canonical SMILES for (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one is CC(=O)N1CCc2c(C#CC3=CCN(SC[C@@]4(C)NC(O)NC4=O)CC3)cccc2C1.

What is the InChIKey of (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one?

The InChIKey is SNEVTLMJNLXPAW-OZAIVSQSSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16(28)26-11-10-20-18(4-3-5-19(20)14-26)7-6-17-8-12-27(13-9-17)31-15-23(2)21(29)24-22(30)25-23/h3-5,8,22,25,30H,9-15H2,1-2H3,(H,24,29)/t22?,23-/m1/s1.

What are the key properties of (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one?

(5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one has a molecular weight of 440.57 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfanylmethyl]-2-hydroxy-5-methylimidazolidin-4-one is sourced from PubChem (CID 143741374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).