(2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C26H28N4O7 — CID 98364559

About (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 98364559) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
• PubChem CID: 98364559
• Molecular Formula: C26H28N4O7
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
• SMILES: COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc1
• InChI: InChI=1S/C26H28N4O7/c1-15-14-29-21-9-6-19(30(34)35)12-18(21)13-26(22(29)16(2)37-15)23(31)27-25(33)28(24(26)32)11-10-17-4-7-20(36-3)8-5-17/h4-9,12,15-16,22H,10-11,13-14H2,1-3H3,(H,27,31,33)/t15-,16-,22-,26+/m1/s1
• InChIKey: AEPWCAQCZHVLSJ-HJFHUXPASA-N
• XLogP: 2.45
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?

The IUPAC name of (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 98364559) is (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?

The canonical SMILES for (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc1.

What is the InChIKey of (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?

The InChIKey is AEPWCAQCZHVLSJ-HJFHUXPASA-N. The full InChI is InChI=1S/C26H28N4O7/c1-15-14-29-21-9-6-19(30(34)35)12-18(21)13-26(22(29)16(2)37-15)23(31)27-25(33)28(24(26)32)11-10-17-4-7-20(36-3)8-5-17/h4-9,12,15-16,22H,10-11,13-14H2,1-3H3,(H,27,31,33)/t15-,16-,22-,26+/m1/s1.

What are the key properties of (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?

(2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 508.53 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 98364559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).