(5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione

C22H25N3O5 — CID 51725101

About (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione

(5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione (PubChem CID 51725101) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione
• PubChem CID: 51725101
• Molecular Formula: C22H25N3O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione
• SMILES: COc1ccc(OC)c2c1CN(CN1C(=O)[C@H](C)N(c3ccccc3)C1=O)C[C@H]2O
• InChI: InChI=1S/C22H25N3O5/c1-14-21(27)24(22(28)25(14)15-7-5-4-6-8-15)13-23-11-16-18(29-2)9-10-19(30-3)20(16)17(26)12-23/h4-10,14,17,26H,11-13H2,1-3H3/t14-,17+/m0/s1
• InChIKey: PJJLUIDIDNSOLE-WMLDXEAASA-N
• XLogP: 2.37
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione (CID 51725101) is (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione is COc1ccc(OC)c2c1CN(CN1C(=O)[C@H](C)N(c3ccccc3)C1=O)C[C@H]2O.

What is the InChIKey of (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione?

The InChIKey is PJJLUIDIDNSOLE-WMLDXEAASA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14-21(27)24(22(28)25(14)15-7-5-4-6-8-15)13-23-11-16-18(29-2)9-10-19(30-3)20(16)17(26)12-23/h4-10,14,17,26H,11-13H2,1-3H3/t14-,17+/m0/s1.

What are the key properties of (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione?

(5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione has a molecular weight of 411.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 51725101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).