1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C21H20N4O5 — CID 4892595

About 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4892595) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
• PubChem CID: 4892595
• Molecular Formula: C21H20N4O5
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.14
• IUPAC Name: 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
• SMILES: CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O
• InChI: InChI=1S/C21H20N4O5/c1-22-16-10-9-15(25(29)30)11-14(16)12-21(17(22)13-7-5-4-6-8-13)18(26)23(2)20(28)24(3)19(21)27/h4-11,17H,12H2,1-3H3
• InChIKey: DLPYQYJYMQVKAU-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 104.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The IUPAC name of 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4892595) is 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

What is the SMILES notation for 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The canonical SMILES for 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O.

What is the InChIKey of 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The InChIKey is DLPYQYJYMQVKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-22-16-10-9-15(25(29)30)11-14(16)12-21(17(22)13-7-5-4-6-8-13)18(26)23(2)20(28)24(3)19(21)27/h4-11,17H,12H2,1-3H3.

What are the key properties of 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 408.41 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4892595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).