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

C36H29NO6 — CID 98453579

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

(1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98453579) has the molecular formula C36H29NO6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98453579
• Molecular Formula: C36H29NO6
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.20
• IUPAC Name: (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc(C(=O)[C@@H]2[C@@H](c3cccc(OC)c3OC)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C36H29NO6/c1-41-23-18-15-22(16-19-23)32(38)31-30(26-12-8-14-28(42-2)33(26)43-3)36(34(39)24-10-5-6-11-25(24)35(36)40)29-20-17-21-9-4-7-13-27(21)37(29)31/h4-20,29-31H,1-3H3/t29-,30-,31+/m1/s1
• InChIKey: ANTYNPVWLIJLPM-OLUZHXLYSA-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 (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98453579) is (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc(C(=O)[C@@H]2[C@@H](c3cccc(OC)c3OC)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4ccccc4N23)cc1.

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

The InChIKey is ANTYNPVWLIJLPM-OLUZHXLYSA-N. The full InChI is InChI=1S/C36H29NO6/c1-41-23-18-15-22(16-19-23)32(38)31-30(26-12-8-14-28(42-2)33(26)43-3)36(34(39)24-10-5-6-11-25(24)35(36)40)29-20-17-21-9-4-7-13-27(21)37(29)31/h4-20,29-31H,1-3H3/t29-,30-,31+/m1/s1.

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

(1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-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 (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98453579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).