(3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C24H24N4O6 — CID 98363544

About (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

(3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 98363544) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

• Compound Name: (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• PubChem CID: 98363544
• Molecular Formula: C24H24N4O6
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.17
• IUPAC Name: (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• SMILES: COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1
• InChI: InChI=1S/C24H24N4O6/c1-14-9-10-26-19-8-5-17(28(32)33)12-15(19)13-24(20(26)11-14)21(29)25-23(31)27(22(24)30)16-3-6-18(34-2)7-4-16/h3-8,12,14,20H,9-11,13H2,1-2H3,(H,25,29,31)/t14-,20+,24+/m0/s1
• InChIKey: VIQRCMMTSGIJPY-KVGGTASHSA-N
• XLogP: 3.03
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The IUPAC name of (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 98363544) is (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

What is the SMILES notation for (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The canonical SMILES for (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1.

What is the InChIKey of (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The InChIKey is VIQRCMMTSGIJPY-KVGGTASHSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-14-9-10-26-19-8-5-17(28(32)33)12-15(19)13-24(20(26)11-14)21(29)25-23(31)27(22(24)30)16-3-6-18(34-2)7-4-16/h3-8,12,14,20H,9-11,13H2,1-2H3,(H,25,29,31)/t14-,20+,24+/m0/s1.

What are the key properties of (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

(3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 464.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 98363544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).