(4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C28H24N4O5 — CID 40830007

About (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

(4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 40830007) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

• Compound Name: (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• PubChem CID: 40830007
• Molecular Formula: C28H24N4O5
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.17
• IUPAC Name: (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• SMILES: O=C1N(c2ccccc2)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccccc1
• InChI: InChI=1S/C28H24N4O5/c33-25-28(18-19-17-22(32(36)37)14-15-23(19)29-16-8-7-13-24(28)29)26(34)31(21-11-5-2-6-12-21)27(35)30(25)20-9-3-1-4-10-20/h1-6,9-12,14-15,17,24H,7-8,13,16,18H2/t24-/m0/s1
• InChIKey: JESHGLGVYSEIQL-DEOSSOPVSA-N
• XLogP: 4.70
• TPSA: 104.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	4.70
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 (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The IUPAC name of (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 40830007) is (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

What is the SMILES notation for (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The canonical SMILES for (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is O=C1N(c2ccccc2)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccccc1.

What is the InChIKey of (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The InChIKey is JESHGLGVYSEIQL-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24N4O5/c33-25-28(18-19-17-22(32(36)37)14-15-23(19)29-16-8-7-13-24(28)29)26(34)31(21-11-5-2-6-12-21)27(35)30(25)20-9-3-1-4-10-20/h1-6,9-12,14-15,17,24H,7-8,13,16,18H2/t24-/m0/s1.

What are the key properties of (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

(4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 496.52 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 40830007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).