(4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C26H27N5O6 — CID 100888153

About (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 100888153) has the molecular formula C26H27N5O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 100888153
• Molecular Formula: C26H27N5O6
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.20
• IUPAC Name: (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: CCCN1C(=O)N(C)C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@H]32)C1=O
• InChI: InChI=1S/C26H27N5O6/c1-3-11-30-24(34)26(23(33)27(2)25(30)35)15-18-14-19(31(36)37)9-10-20(18)29-13-12-28(16-21(26)29)22(32)17-7-5-4-6-8-17/h4-10,14,21H,3,11-13,15-16H2,1-2H3/t21-,26-/m0/s1
• InChIKey: GLBFDRDMBPYRDJ-LVXARBLLSA-N
• XLogP: 2.30
• TPSA: 124.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 100888153) is (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCCN1C(=O)N(C)C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@H]32)C1=O.

What is the InChIKey of (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is GLBFDRDMBPYRDJ-LVXARBLLSA-N. The full InChI is InChI=1S/C26H27N5O6/c1-3-11-30-24(34)26(23(33)27(2)25(30)35)15-18-14-19(31(36)37)9-10-20(18)29-13-12-28(16-21(26)29)22(32)17-7-5-4-6-8-17/h4-10,14,21H,3,11-13,15-16H2,1-2H3/t21-,26-/m0/s1.

What are the key properties of (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

(4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 505.53 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5S)-3'-benzoyl-1-methyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 100888153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).