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

C25H28N4O5 — CID 100867232

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

(4'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 100867232) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (4'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)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'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 100867232
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: (4'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)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)[C@@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O
• InChI: InChI=1S/C25H28N4O5/c1-33-14-13-29-23(31)25(22(30)26-24(29)32)15-17-5-3-4-6-20(17)28-12-11-27(16-21(25)28)18-7-9-19(34-2)10-8-18/h3-10,21H,11-16H2,1-2H3,(H,26,30,32)/t21-,25-/m0/s1
• InChIKey: UCFBAGNHTPSGON-OFVILXPXSA-N
• XLogP: 1.66
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)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'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 100867232) is (4'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)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'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)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'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)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)[C@@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O.

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

The InChIKey is UCFBAGNHTPSGON-OFVILXPXSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-33-14-13-29-23(31)25(22(30)26-24(29)32)15-17-5-3-4-6-20(17)28-12-11-27(16-21(25)28)18-7-9-19(34-2)10-8-18/h3-10,21H,11-16H2,1-2H3,(H,26,30,32)/t21-,25-/m0/s1.

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

(4'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)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 464.52 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)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 100867232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).