3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C24H26N4O3 — CID 4974735

About 3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4974735) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3'-benzyl-1,3-dimethylspiro[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'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 4974735
• Molecular Formula: C24H26N4O3
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.20
• IUPAC Name: 3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCN(Cc4ccccc4)CC32)C1=O
• InChI: InChI=1S/C24H26N4O3/c1-25-21(29)24(22(30)26(2)23(25)31)14-18-10-6-7-11-19(18)28-13-12-27(16-20(24)28)15-17-8-4-3-5-9-17/h3-11,20H,12-16H2,1-2H3
• InChIKey: NZCTWCOWHRQUSJ-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-benzyl-1,3-dimethylspiro[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'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4974735) is 3'-benzyl-1,3-dimethylspiro[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'-benzyl-1,3-dimethylspiro[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'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCN(Cc4ccccc4)CC32)C1=O.

What is the InChIKey of 3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is NZCTWCOWHRQUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-25-21(29)24(22(30)26(2)23(25)31)14-18-10-6-7-11-19(18)28-13-12-27(16-20(24)28)15-17-8-4-3-5-9-17/h3-11,20H,12-16H2,1-2H3.

What are the key properties of 3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

3'-benzyl-1,3-dimethylspiro[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 418.50 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-benzyl-1,3-dimethylspiro[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 4974735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).