(1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H29NO6 — CID 95371396

About (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 95371396) has the molecular formula C36H29NO6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 95371396
• Molecular Formula: C36H29NO6
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.20
• IUPAC Name: (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C(=O)[C@H]2[C@H](c3ccc(OC)cc3OC)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4ccccc4N23)c1
• InChI: InChI=1S/C36H29NO6/c1-41-23-11-8-10-22(19-23)33(38)32-31(27-17-16-24(42-2)20-29(27)43-3)36(34(39)25-12-5-6-13-26(25)35(36)40)30-18-15-21-9-4-7-14-28(21)37(30)32/h4-20,30-32H,1-3H3/t30-,31+,32-/m1/s1
• InChIKey: WPCMTYUUNYPEBU-YKILCQELSA-N
• XLogP: 6.03
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 95371396) is (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C(=O)[C@H]2[C@H](c3ccc(OC)cc3OC)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4ccccc4N23)c1.

What is the InChIKey of (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is WPCMTYUUNYPEBU-YKILCQELSA-N. The full InChI is InChI=1S/C36H29NO6/c1-41-23-11-8-10-22(19-23)33(38)32-31(27-17-16-24(42-2)20-29(27)43-3)36(34(39)25-12-5-6-13-26(25)35(36)40)30-18-15-21-9-4-7-14-28(21)37(30)32/h4-20,30-32H,1-3H3/t30-,31+,32-/m1/s1.

What are the key properties of (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 571.63 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 95371396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).