(5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione

C25H28N4O5 — CID 99983589

About (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione

(5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione (PubChem CID 99983589) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione
• PubChem CID: 99983589
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione
• SMILES: COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1
• InChI: InChI=1S/C25H28N4O5/c1-34-19-7-5-16(6-8-19)13-29-24(32)20(26-25(29)33)9-10-22(30)27-12-17-11-18(15-27)21-3-2-4-23(31)28(21)14-17/h2-8,17-18,20H,9-15H2,1H3,(H,26,33)/t17-,18+,20-/m0/s1
• InChIKey: AQIXMYFTGDVUQL-NSHGMRRFSA-N
• XLogP: 1.70
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	1.70
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-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione (CID 99983589) is (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione is COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1.

What is the InChIKey of (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione?

The InChIKey is AQIXMYFTGDVUQL-NSHGMRRFSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-34-19-7-5-16(6-8-19)13-29-24(32)20(26-25(29)33)9-10-22(30)27-12-17-11-18(15-27)21-3-2-4-23(31)28(21)14-17/h2-8,17-18,20H,9-15H2,1H3,(H,26,33)/t17-,18+,20-/m0/s1.

What are the key properties of (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione?

(5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione has a molecular weight of 464.52 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[(4-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 99983589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).