(3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde

C18H19N3O4 — CID 41025454

About (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde

(3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde (PubChem CID 41025454) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde.

Molecular Properties

• Compound Name: (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde
• PubChem CID: 41025454
• Molecular Formula: C18H19N3O4
• Molecular Weight: 341.37 g/mol
• Exact Mass: 341.14
• IUPAC Name: (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde
• SMILES: CN1C(=O)N(C)C(=O)C2(Cc3cc(C=O)ccc3N3CCC[C@H]32)C1=O
• InChI: InChI=1S/C18H19N3O4/c1-19-15(23)18(16(24)20(2)17(19)25)9-12-8-11(10-22)5-6-13(12)21-7-3-4-14(18)21/h5-6,8,10,14H,3-4,7,9H2,1-2H3/t14-/m0/s1
• InChIKey: UZYVEKCSCZWADY-AWEZNQCLSA-N
• XLogP: 1.06
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.37
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde?

The IUPAC name of (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde (CID 41025454) is (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde.

What is the SMILES notation for (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde?

The canonical SMILES for (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde is CN1C(=O)N(C)C(=O)C2(Cc3cc(C=O)ccc3N3CCC[C@H]32)C1=O.

What is the InChIKey of (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde?

The InChIKey is UZYVEKCSCZWADY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-19-15(23)18(16(24)20(2)17(19)25)9-12-8-11(10-22)5-6-13(12)21-7-3-4-14(18)21/h5-6,8,10,14H,3-4,7,9H2,1-2H3/t14-/m0/s1.

What are the key properties of (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde?

(3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde has a molecular weight of 341.37 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde is sourced from PubChem (CID 41025454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).