ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate

C26H26N4O8 — CID 40978022

About ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate

ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate (PubChem CID 40978022) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-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 (3S,4aS,5R)-1'-(4-methoxyphenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate
• PubChem CID: 40978022
• Molecular Formula: C26H26N4O8
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.18
• IUPAC Name: ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-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)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)[C@@H]2C1
• InChI: InChI=1S/C26H26N4O8/c1-3-38-22(31)15-10-11-28-20-9-6-18(30(35)36)12-16(20)14-26(21(28)13-15)23(32)27-25(34)29(24(26)33)17-4-7-19(37-2)8-5-17/h4-9,12,15,21H,3,10-11,13-14H2,1-2H3,(H,27,32,34)/t15-,21-,26+/m0/s1
• InChIKey: HCHDLSARMLLYRF-KCMSVQPVSA-N
• XLogP: 2.58
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (3S,4aS,5R)-1'-(4-methoxyphenyl)-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 (3S,4aS,5R)-1'-(4-methoxyphenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate (CID 40978022) is ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-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 (3S,4aS,5R)-1'-(4-methoxyphenyl)-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 (3S,4aS,5R)-1'-(4-methoxyphenyl)-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)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)[C@@H]2C1.

What is the InChIKey of ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-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 HCHDLSARMLLYRF-KCMSVQPVSA-N. The full InChI is InChI=1S/C26H26N4O8/c1-3-38-22(31)15-10-11-28-20-9-6-18(30(35)36)12-16(20)14-26(21(28)13-15)23(32)27-25(34)29(24(26)33)17-4-7-19(37-2)8-5-17/h4-9,12,15,21H,3,10-11,13-14H2,1-2H3,(H,27,32,34)/t15-,21-,26+/m0/s1.

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

ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-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 522.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-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 40978022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).