(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C37H31NO6 — CID 100823688

About (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100823688) has the molecular formula C37H31NO6 and a molecular weight of 585.66 g/mol. Its IUPAC name is (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100823688
• Molecular Formula: C37H31NO6
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.22
• IUPAC Name: (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-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](c3ccc(OC)cc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1
• InChI: InChI=1S/C37H31NO6/c1-21-12-16-29-22(18-21)13-17-31-37(35(40)26-10-5-6-11-27(26)36(37)41)32(28-15-14-25(43-3)20-30(28)44-4)33(38(29)31)34(39)23-8-7-9-24(19-23)42-2/h5-20,31-33H,1-4H3/t31-,32+,33-/m0/s1
• InChIKey: JZVDVQNKEHPSOA-DSPMFFIESA-N
• XLogP: 6.34
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	6.34
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,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100823688) is (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-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](c3ccc(OC)cc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1.

What is the InChIKey of (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is JZVDVQNKEHPSOA-DSPMFFIESA-N. The full InChI is InChI=1S/C37H31NO6/c1-21-12-16-29-22(18-21)13-17-31-37(35(40)26-10-5-6-11-27(26)36(37)41)32(28-15-14-25(43-3)20-30(28)44-4)33(38(29)31)34(39)23-8-7-9-24(19-23)42-2/h5-20,31-33H,1-4H3/t31-,32+,33-/m0/s1.

What are the key properties of (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 585.66 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100823688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).