(3'aS)-6'-chloro-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

C18H18ClN3O4 — CID 7641355

About (3'aS)-6'-chloro-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)-6'-chloro-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 7641355) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is (3'aS)-6'-chloro-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)-6'-chloro-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: 7641355
• Molecular Formula: C18H18ClN3O4
• Molecular Weight: 375.81 g/mol
• Exact Mass: 375.10
• IUPAC Name: (3'aS)-6'-chloro-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(Cc3c(ccc(C=O)c3Cl)N3CCC[C@H]32)C1=O
• InChI: InChI=1S/C18H18ClN3O4/c1-20-15(24)18(16(25)21(2)17(20)26)8-11-12(22-7-3-4-13(18)22)6-5-10(9-23)14(11)19/h5-6,9,13H,3-4,7-8H2,1-2H3/t13-/m0/s1
• InChIKey: XFVABQFPVYCTNH-ZDUSSCGKSA-N
• XLogP: 1.71
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.81
LogP ≤ 5	1.71
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)-6'-chloro-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)-6'-chloro-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 7641355) is (3'aS)-6'-chloro-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)-6'-chloro-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)-6'-chloro-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(Cc3c(ccc(C=O)c3Cl)N3CCC[C@H]32)C1=O.

What is the InChIKey of (3'aS)-6'-chloro-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 XFVABQFPVYCTNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-20-15(24)18(16(25)21(2)17(20)26)8-11-12(22-7-3-4-13(18)22)6-5-10(9-23)14(11)19/h5-6,9,13H,3-4,7-8H2,1-2H3/t13-/m0/s1.

What are the key properties of (3'aS)-6'-chloro-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)-6'-chloro-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 375.81 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'aS)-6'-chloro-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 7641355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).