1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C18H22N4O7 — CID 4871324

About 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4871324) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
• PubChem CID: 4871324
• Molecular Formula: C18H22N4O7
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.15
• IUPAC Name: 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
• SMILES: COC(CN1CC2(Cc3cc([N+](=O)[O-])ccc31)C(=O)N(C)C(=O)N(C)C2=O)OC
• InChI: InChI=1S/C18H22N4O7/c1-19-15(23)18(16(24)20(2)17(19)25)8-11-7-12(22(26)27)5-6-13(11)21(10-18)9-14(28-3)29-4/h5-7,14H,8-10H2,1-4H3
• InChIKey: NZNLKGNTOWYCIO-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 122.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.40
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The IUPAC name of 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4871324) is 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

What is the SMILES notation for 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The canonical SMILES for 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is COC(CN1CC2(Cc3cc([N+](=O)[O-])ccc31)C(=O)N(C)C(=O)N(C)C2=O)OC.

What is the InChIKey of 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The InChIKey is NZNLKGNTOWYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O7/c1-19-15(23)18(16(24)20(2)17(19)25)8-11-7-12(22(26)27)5-6-13(11)21(10-18)9-14(28-3)29-4/h5-7,14H,8-10H2,1-4H3.

What are the key properties of 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 406.40 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4871324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).