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

C37H31NO6 — CID 46859489

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

(1R,2R)-2-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 46859489) has the molecular formula C37H31NO6 and a molecular weight of 585.66 g/mol. Its IUPAC name is (1R,2R)-2-(2,3-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: (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 46859489
• Molecular Formula: C37H31NO6
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.22
• IUPAC Name: (1R,2R)-2-(2,3-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](c3cccc(OC)c3OC)C3(C(=O)c4ccccc4C3=O)C3C=Cc4cc(C)ccc4N32)c1
• InChI: InChI=1S/C37H31NO6/c1-21-15-17-28-22(19-21)16-18-30-37(35(40)25-11-5-6-12-26(25)36(37)41)31(27-13-8-14-29(43-3)34(27)44-4)32(38(28)30)33(39)23-9-7-10-24(20-23)42-2/h5-20,30-32H,1-4H3/t30?,31-,32+/m0/s1
• InChIKey: HVLZVYCRRNOOAG-XXWVNBFBSA-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 (1R,2R)-2-(2,3-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 (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 46859489) is (1R,2R)-2-(2,3-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 (1R,2R)-2-(2,3-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 (1R,2R)-2-(2,3-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](c3cccc(OC)c3OC)C3(C(=O)c4ccccc4C3=O)C3C=Cc4cc(C)ccc4N32)c1.

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

The InChIKey is HVLZVYCRRNOOAG-XXWVNBFBSA-N. The full InChI is InChI=1S/C37H31NO6/c1-21-15-17-28-22(19-21)16-18-30-37(35(40)25-11-5-6-12-26(25)36(37)41)31(27-13-8-14-29(43-3)34(27)44-4)32(38(28)30)33(39)23-9-7-10-24(20-23)42-2/h5-20,30-32H,1-4H3/t30?,31-,32+/m0/s1.

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

(1R,2R)-2-(2,3-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 (1R,2R)-2-(2,3-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 46859489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).