8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C30H33N5O4 — CID 4899660

About 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-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 4899660) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-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: 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-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: 4899660
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: COc1ccccc1N1CCN2c3ccc(-n4c(C)ccc4C)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1
• InChI: InChI=1S/C30H33N5O4/c1-19-10-11-20(2)35(19)22-12-13-23-21(16-22)17-30(27(36)31(3)29(38)32(4)28(30)37)26-18-33(14-15-34(23)26)24-8-6-7-9-25(24)39-5/h6-13,16,26H,14-15,17-18H2,1-5H3
• InChIKey: PRCUAMPLUKGJMM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 78.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-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 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4899660) is 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-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 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-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 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is COc1ccccc1N1CCN2c3ccc(-n4c(C)ccc4C)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1.

What is the InChIKey of 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-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 PRCUAMPLUKGJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-19-10-11-20(2)35(19)22-12-13-23-21(16-22)17-30(27(36)31(3)29(38)32(4)28(30)37)26-18-33(14-15-34(23)26)24-8-6-7-9-25(24)39-5/h6-13,16,26H,14-15,17-18H2,1-5H3.

What are the key properties of 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-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 527.63 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-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 4899660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).