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

C17H18N4O5 — CID 11909895

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

(3S,4aS)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 11909895) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3S,4aS)-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,4aS)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• PubChem CID: 11909895
• Molecular Formula: C17H18N4O5
• Molecular Weight: 358.35 g/mol
• Exact Mass: 358.13
• IUPAC Name: (3S,4aS)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• SMILES: C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1
• InChI: InChI=1S/C17H18N4O5/c1-9-4-5-20-12-3-2-11(21(25)26)7-10(12)8-17(13(20)6-9)14(22)18-16(24)19-15(17)23/h2-3,7,9,13H,4-6,8H2,1H3,(H2,18,19,22,23,24)/t9-,13-/m0/s1
• InChIKey: ZLLQOFBTQIIREK-ZANVPECISA-N
• XLogP: 1.11
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.35
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (3S,4aS)-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,4aS)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 11909895) is (3S,4aS)-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,4aS)-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,4aS)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1.

What is the InChIKey of (3S,4aS)-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 ZLLQOFBTQIIREK-ZANVPECISA-N. The full InChI is InChI=1S/C17H18N4O5/c1-9-4-5-20-12-3-2-11(21(25)26)7-10(12)8-17(13(20)6-9)14(22)18-16(24)19-15(17)23/h2-3,7,9,13H,4-6,8H2,1H3,(H2,18,19,22,23,24)/t9-,13-/m0/s1.

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

(3S,4aS)-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 358.35 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS)-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 11909895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).