(1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H29NO5 — CID 98230759

About (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98230759) has the molecular formula C36H29NO5 and a molecular weight of 555.63 g/mol. Its IUPAC name is (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98230759
• Molecular Formula: C36H29NO5
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.20
• IUPAC Name: (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C(=O)[C@H]2[C@H](c3cccc(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(C)ccc4N23)c1
• InChI: InChI=1S/C36H29NO5/c1-21-14-16-29-22(18-21)15-17-30-36(34(39)27-12-4-5-13-28(27)35(36)40)31(23-8-6-10-25(19-23)41-2)32(37(29)30)33(38)24-9-7-11-26(20-24)42-3/h4-20,30-32H,1-3H3/t30-,31+,32-/m1/s1
• InChIKey: ZCQWMYDMTMWCKJ-YKILCQELSA-N
• XLogP: 6.33
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98230759) is (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C(=O)[C@H]2[C@H](c3cccc(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(C)ccc4N23)c1.

What is the InChIKey of (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is ZCQWMYDMTMWCKJ-YKILCQELSA-N. The full InChI is InChI=1S/C36H29NO5/c1-21-14-16-29-22(18-21)15-17-30-36(34(39)27-12-4-5-13-28(27)35(36)40)31(23-8-6-10-25(19-23)41-2)32(37(29)30)33(38)24-9-7-11-26(20-24)42-3/h4-20,30-32H,1-3H3/t30-,31+,32-/m1/s1.

What are the key properties of (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 555.63 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98230759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).