ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate

C21H24N4O7 — CID 4891330

About ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate

ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate (PubChem CID 4891330) has the molecular formula C21H24N4O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate
• PubChem CID: 4891330
• Molecular Formula: C21H24N4O7
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.16
• IUPAC Name: ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate
• SMILES: CCOC(=O)C1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1
• InChI: InChI=1S/C21H24N4O7/c1-4-32-17(26)12-7-8-24-15-6-5-14(25(30)31)9-13(15)11-21(16(24)10-12)18(27)22(2)20(29)23(3)19(21)28/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
• InChIKey: ZZFVAGOYJLLTHG-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 130.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate?

The IUPAC name of ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate (CID 4891330) is ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate.

What is the SMILES notation for ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate?

The canonical SMILES for ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate is CCOC(=O)C1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1.

What is the InChIKey of ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate?

The InChIKey is ZZFVAGOYJLLTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7/c1-4-32-17(26)12-7-8-24-15-6-5-14(25(30)31)9-13(15)11-21(16(24)10-12)18(27)22(2)20(29)23(3)19(21)28/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3.

What are the key properties of ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate?

ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1',3'-dimethyl-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate is sourced from PubChem (CID 4891330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).