ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate

C24H22ClN5O7 — CID 4899567

About ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate

ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate (PubChem CID 4899567) has the molecular formula C24H22ClN5O7 and a molecular weight of 527.92 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate
• PubChem CID: 4899567
• Molecular Formula: C24H22ClN5O7
• Molecular Weight: 527.92 g/mol
• Exact Mass: 527.12
• IUPAC Name: ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate
• SMILES: CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)C2C1
• InChI: InChI=1S/C24H22ClN5O7/c1-2-37-23(34)27-9-10-28-18-8-7-17(30(35)36)11-14(18)12-24(19(28)13-27)20(31)26-22(33)29(21(24)32)16-5-3-15(25)4-6-16/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,26,31,33)
• InChIKey: WJAOEJLUKWIAFO-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 142.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.92
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
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-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate?

The IUPAC name of ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate (CID 4899567) is ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate.

What is the SMILES notation for ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate?

The canonical SMILES for ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate is CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)C2C1.

What is the InChIKey of ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate?

The InChIKey is WJAOEJLUKWIAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O7/c1-2-37-23(34)27-9-10-28-18-8-7-17(30(35)36)11-14(18)12-24(19(28)13-27)20(31)26-22(33)29(21(24)32)16-5-3-15(25)4-6-16/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,26,31,33).

What are the key properties of ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate?

ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate has a molecular weight of 527.92 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate is sourced from PubChem (CID 4899567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).