(4'aS,5R)-3'-benzyl-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

C26H29N5O5 — CID 42583017

About (4'aS,5R)-3'-benzyl-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'aS,5R)-3'-benzyl-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 42583017) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is (4'aS,5R)-3'-benzyl-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'aS,5R)-3'-benzyl-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: 42583017
• Molecular Formula: C26H29N5O5
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: (4'aS,5R)-3'-benzyl-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(Cc4ccccc4)C[C@@H]32)C1=O
• InChI: InChI=1S/C26H29N5O5/c1-3-11-30-24(33)26(23(32)27(2)25(30)34)15-19-14-20(31(35)36)9-10-21(19)29-13-12-28(17-22(26)29)16-18-7-5-4-6-8-18/h4-10,14,22H,3,11-13,15-17H2,1-2H3/t22-,26-/m1/s1
• InChIKey: GMYYKMJKKIUFBV-ATIYNZHBSA-N
• XLogP: 2.66
• TPSA: 107.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	2.66
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)-3'-benzyl-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'aS,5R)-3'-benzyl-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 42583017) is (4'aS,5R)-3'-benzyl-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'aS,5R)-3'-benzyl-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'aS,5R)-3'-benzyl-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(Cc4ccccc4)C[C@@H]32)C1=O.

What is the InChIKey of (4'aS,5R)-3'-benzyl-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 GMYYKMJKKIUFBV-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-3-11-30-24(33)26(23(32)27(2)25(30)34)15-19-14-20(31(35)36)9-10-21(19)29-13-12-28(17-22(26)29)16-18-7-5-4-6-8-18/h4-10,14,22H,3,11-13,15-17H2,1-2H3/t22-,26-/m1/s1.

What are the key properties of (4'aS,5R)-3'-benzyl-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'aS,5R)-3'-benzyl-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 491.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aS,5R)-3'-benzyl-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 42583017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).