3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C26H28N4O6 — CID 4870242

About 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4870242) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 4870242
• Molecular Formula: C26H28N4O6
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.20
• IUPAC Name: 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: COCCN1C(=O)NC(=O)C2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)CC32)C1=O
• InChI: InChI=1S/C26H28N4O6/c1-34-11-10-30-24(32)26(23(31)27-25(30)33)13-18-4-2-3-5-19(18)29-9-8-28(15-22(26)29)14-17-6-7-20-21(12-17)36-16-35-20/h2-7,12,22H,8-11,13-16H2,1H3,(H,27,31,33)
• InChIKey: MHGSDVVQBUQNGG-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4870242) is 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is COCCN1C(=O)NC(=O)C2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)CC32)C1=O.

What is the InChIKey of 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is MHGSDVVQBUQNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-34-11-10-30-24(32)26(23(31)27-25(30)33)13-18-4-2-3-5-19(18)29-9-8-28(15-22(26)29)14-17-6-7-20-21(12-17)36-16-35-20/h2-7,12,22H,8-11,13-16H2,1H3,(H,27,31,33).

What are the key properties of 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 492.53 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 4870242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).