(4aR,5S)-1'-[(2S)-butan-2-yl]-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione

C20H24N4O4S — CID 11921603

About (4aR,5S)-1'-[(2S)-butan-2-yl]-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione

(4aR,5S)-1'-[(2S)-butan-2-yl]-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione (PubChem CID 11921603) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is (4aR,5S)-1'-[(2S)-butan-2-yl]-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: (4aR,5S)-1'-[(2S)-butan-2-yl]-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
• PubChem CID: 11921603
• Molecular Formula: C20H24N4O4S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.15
• IUPAC Name: (4aR,5S)-1'-[(2S)-butan-2-yl]-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
• SMILES: CC[C@H](C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)NC1=S
• InChI: InChI=1S/C20H24N4O4S/c1-3-12(2)23-18(26)20(17(25)21-19(23)29)11-13-10-14(24(27)28)7-8-15(13)22-9-5-4-6-16(20)22/h7-8,10,12,16H,3-6,9,11H2,1-2H3,(H,21,25,29)/t12-,16+,20-/m0/s1
• InChIKey: LKTGDKWMAZNANQ-KRYHZZBUSA-N
• XLogP: 2.54
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
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 (4aR,5S)-1'-[(2S)-butan-2-yl]-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 (4aR,5S)-1'-[(2S)-butan-2-yl]-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione (CID 11921603) is (4aR,5S)-1'-[(2S)-butan-2-yl]-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 (4aR,5S)-1'-[(2S)-butan-2-yl]-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 (4aR,5S)-1'-[(2S)-butan-2-yl]-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione is CC[C@H](C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)NC1=S.

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

The InChIKey is LKTGDKWMAZNANQ-KRYHZZBUSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-3-12(2)23-18(26)20(17(25)21-19(23)29)11-13-10-14(24(27)28)7-8-15(13)22-9-5-4-6-16(20)22/h7-8,10,12,16H,3-6,9,11H2,1-2H3,(H,21,25,29)/t12-,16+,20-/m0/s1.

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

(4aR,5S)-1'-[(2S)-butan-2-yl]-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 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-1'-[(2S)-butan-2-yl]-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 11921603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).