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

C25H26N4O6 — CID 98450485

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

(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione (PubChem CID 98450485) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,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: (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione
• PubChem CID: 98450485
• Molecular Formula: C25H26N4O6
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.19
• IUPAC Name: (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione
• SMILES: O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C25H26N4O6/c30-22(27-10-16-8-17(13-27)19-2-1-3-23(31)28(19)12-16)7-5-18-24(32)29(25(33)26-18)11-15-4-6-20-21(9-15)35-14-34-20/h1-4,6,9,16-18H,5,7-8,10-14H2,(H,26,33)/t16-,17-,18+/m0/s1
• InChIKey: IYFLSQKRTNUGJH-OKZBNKHCSA-N
• XLogP: 1.42
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,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 (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione (CID 98450485) is (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,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 (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,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 (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione is O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,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 IYFLSQKRTNUGJH-OKZBNKHCSA-N. The full InChI is InChI=1S/C25H26N4O6/c30-22(27-10-16-8-17(13-27)19-2-1-3-23(31)28(19)12-16)7-5-18-24(32)29(25(33)26-18)11-15-4-6-20-21(9-15)35-14-34-20/h1-4,6,9,16-18H,5,7-8,10-14H2,(H,26,33)/t16-,17-,18+/m0/s1.

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

(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,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 478.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-[(1S,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 98450485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).