(3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione

C18H20N4O4S — CID 11921611

About (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione

(3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione (PubChem CID 11921611) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione.

Molecular Properties

• Compound Name: (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
• PubChem CID: 11921611
• Molecular Formula: C18H20N4O4S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.12
• IUPAC Name: (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
• SMILES: CC(C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)NC1=S
• InChI: InChI=1S/C18H20N4O4S/c1-10(2)21-16(24)18(15(23)19-17(21)27)9-11-8-12(22(25)26)5-6-13(11)20-7-3-4-14(18)20/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,23,27)/t14-,18+/m1/s1
• InChIKey: JJYZCPASXGQEHB-KDOFPFPSSA-N
• XLogP: 1.76
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	1.76
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 (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?

The IUPAC name of (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione (CID 11921611) is (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione.

What is the SMILES notation for (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?

The canonical SMILES for (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione is CC(C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)NC1=S.

What is the InChIKey of (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?

The InChIKey is JJYZCPASXGQEHB-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-10(2)21-16(24)18(15(23)19-17(21)27)9-11-8-12(22(25)26)5-6-13(11)20-7-3-4-14(18)20/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,23,27)/t14-,18+/m1/s1.

What are the key properties of (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?

(3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione has a molecular weight of 388.45 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione is sourced from PubChem (CID 11921611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).