(5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione

C23H21N5O4 — CID 91246364

About (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione

(5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 91246364) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 91246364
• Molecular Formula: C23H21N5O4
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.16
• IUPAC Name: (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2cn(C[C@]3(c4ccc(-c5cnc(C)[nH]5)cc4)NC(=O)NC3=O)c(O)c2c1
• InChI: InChI=1S/C23H21N5O4/c1-13-24-10-19(25-13)14-3-6-16(7-4-14)23(21(30)26-22(31)27-23)12-28-11-15-5-8-17(32-2)9-18(15)20(28)29/h3-11,29H,12H2,1-2H3,(H,24,25)(H2,26,27,30,31)/t23-/m1/s1
• InChIKey: VBIATWFTPOPZAW-HSZRJFAPSA-N
• XLogP: 2.79
• TPSA: 121.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
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)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione (CID 91246364) is (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@]3(c4ccc(-c5cnc(C)[nH]5)cc4)NC(=O)NC3=O)c(O)c2c1.

What is the InChIKey of (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione?

The InChIKey is VBIATWFTPOPZAW-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-13-24-10-19(25-13)14-3-6-16(7-4-14)23(21(30)26-22(31)27-23)12-28-11-15-5-8-17(32-2)9-18(15)20(28)29/h3-11,29H,12H2,1-2H3,(H,24,25)(H2,26,27,30,31)/t23-/m1/s1.

What are the key properties of (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione?

(5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 431.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91246364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).