(4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C26H28N4O3 — CID 41068395

About (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 41068395) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]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: (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 41068395
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[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(C/C=C/c4ccccc4)C[C@@H]32)C1=O
• InChI: InChI=1S/C26H28N4O3/c1-27-23(31)26(24(32)28(2)25(27)33)17-20-12-6-7-13-21(20)30-16-15-29(18-22(26)30)14-8-11-19-9-4-3-5-10-19/h3-13,22H,14-18H2,1-2H3/b11-8+/t22-/m1/s1
• InChIKey: JKLVVJFWRXMIGO-YVWYTEFXSA-N
• XLogP: 2.48
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	2.48
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 (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]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 (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 41068395) is (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]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 (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]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 (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[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(C/C=C/c4ccccc4)C[C@@H]32)C1=O.

What is the InChIKey of (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is JKLVVJFWRXMIGO-YVWYTEFXSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-27-23(31)26(24(32)28(2)25(27)33)17-20-12-6-7-13-21(20)30-16-15-29(18-22(26)30)14-8-11-19-9-4-3-5-10-19/h3-13,22H,14-18H2,1-2H3/b11-8+/t22-/m1/s1.

What are the key properties of (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

(4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]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 444.54 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]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 41068395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).