(3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione

C20H24N4O4S — CID 7305467

About (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione

(3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione (PubChem CID 7305467) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione.

Molecular Properties

• Compound Name: (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
• PubChem CID: 7305467
• Molecular Formula: C20H24N4O4S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.15
• IUPAC Name: (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
• SMILES: CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](C)C[C@H]32)C(=O)N(C)C1=S
• InChI: InChI=1S/C20H24N4O4S/c1-4-22-18(26)20(17(25)21(3)19(22)29)11-13-10-14(24(27)28)5-6-15(13)23-8-7-12(2)9-16(20)23/h5-6,10,12,16H,4,7-9,11H2,1-3H3/t12-,16+,20+/m1/s1
• InChIKey: BOBBKTLZLUOETE-QROBEVECSA-N
• XLogP: 2.35
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	2.35
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione?

The IUPAC name of (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione (CID 7305467) is (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione.

What is the SMILES notation for (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione?

The canonical SMILES for (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione is CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](C)C[C@H]32)C(=O)N(C)C1=S.

What is the InChIKey of (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione?

The InChIKey is BOBBKTLZLUOETE-QROBEVECSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-22-18(26)20(17(25)21(3)19(22)29)11-13-10-14(24(27)28)5-6-15(13)23-8-7-12(2)9-16(20)23/h5-6,10,12,16H,4,7-9,11H2,1-3H3/t12-,16+,20+/m1/s1.

What are the key properties of (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione?

(3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione has a molecular weight of 416.50 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione is sourced from PubChem (CID 7305467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).