(4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione

C34H34N6O12 — CID 158092654

About (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione

(4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione (PubChem CID 158092654) has the molecular formula C34H34N6O12 and a molecular weight of 718.68 g/mol. Its IUPAC name is (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione.

Molecular Properties

• Compound Name: (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
• PubChem CID: 158092654
• Molecular Formula: C34H34N6O12
• Molecular Weight: 718.68 g/mol
• Exact Mass: 718.22
• IUPAC Name: (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
• SMILES: CC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)CC(=O)NC3=O)[C@@H]2CO1.CC1OCCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)CC(=O)NC3=O)[C@H]12
• InChI: InChI=1S/2C17H17N3O6/c1-9-7-19-12-3-2-11(20(24)25)4-10(12)6-17(13(19)8-26-9)14(21)5-15(22)18-16(17)23;1-9-15-17(13(21)7-14(22)18-16(17)23)8-10-6-11(20(24)25)2-3-12(10)19(15)4-5-26-9/h2-4,9,13H,5-8H2,1H3,(H,18,22,23);2-3,6,9,15H,4-5,7-8H2,1H3,(H,18,22,23)/t9?,13-,17?;9?,15-,17?/m00/s1
• InChIKey: FOHHCRQYVYQVDZ-APKBJCNFSA-N
• XLogP: 0.69
• TPSA: 237.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.68
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?

The IUPAC name of (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione (CID 158092654) is (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione.

What is the SMILES notation for (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?

The canonical SMILES for (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione is CC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)CC(=O)NC3=O)[C@@H]2CO1.CC1OCCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)CC(=O)NC3=O)[C@H]12.

What is the InChIKey of (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?

The InChIKey is FOHHCRQYVYQVDZ-APKBJCNFSA-N. The full InChI is InChI=1S/2C17H17N3O6/c1-9-7-19-12-3-2-11(20(24)25)4-10(12)6-17(13(19)8-26-9)14(21)5-15(22)18-16(17)23;1-9-15-17(13(21)7-14(22)18-16(17)23)8-10-6-11(20(24)25)2-3-12(10)19(15)4-5-26-9/h2-4,9,13H,5-8H2,1H3,(H,18,22,23);2-3,6,9,15H,4-5,7-8H2,1H3,(H,18,22,23)/t9?,13-,17?;9?,15-,17?/m00/s1.

What are the key properties of (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?

(4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione has a molecular weight of 718.68 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 158092654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).