(4'aS,5R)-1,3'-dimethyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C20H25N5O5 — CID 11895045

About (4'aS,5R)-1,3'-dimethyl-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'aS,5R)-1,3'-dimethyl-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 11895045) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is (4'aS,5R)-1,3'-dimethyl-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'aS,5R)-1,3'-dimethyl-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: 11895045
• Molecular Formula: C20H25N5O5
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.19
• IUPAC Name: (4'aS,5R)-1,3'-dimethyl-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)C[C@@H]32)C1=O
• InChI: InChI=1S/C20H25N5O5/c1-4-7-24-18(27)20(17(26)22(3)19(24)28)11-13-10-14(25(29)30)5-6-15(13)23-9-8-21(2)12-16(20)23/h5-6,10,16H,4,7-9,11-12H2,1-3H3/t16-,20-/m1/s1
• InChIKey: NOKXIGUAECPSIN-OXQOHEQNSA-N
• XLogP: 1.09
• TPSA: 107.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	1.09
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'aS,5R)-1,3'-dimethyl-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'aS,5R)-1,3'-dimethyl-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 11895045) is (4'aS,5R)-1,3'-dimethyl-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'aS,5R)-1,3'-dimethyl-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'aS,5R)-1,3'-dimethyl-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)C[C@@H]32)C1=O.

What is the InChIKey of (4'aS,5R)-1,3'-dimethyl-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 NOKXIGUAECPSIN-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-4-7-24-18(27)20(17(26)22(3)19(24)28)11-13-10-14(25(29)30)5-6-15(13)23-9-8-21(2)12-16(20)23/h5-6,10,16H,4,7-9,11-12H2,1-3H3/t16-,20-/m1/s1.

What are the key properties of (4'aS,5R)-1,3'-dimethyl-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'aS,5R)-1,3'-dimethyl-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 415.45 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aS,5R)-1,3'-dimethyl-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 11895045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).