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

C34H33NO5 — CID 98189687

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

(1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98189687) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is (1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98189687
• Molecular Formula: C34H33NO5
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.24
• IUPAC Name: (1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1OC
• InChI: InChI=1S/C34H33NO5/c1-19-14-16-24-20(18-19)15-17-26-34(30(36)21-10-7-8-11-22(21)31(34)37)27(28(35(24)26)32(38)33(2,3)4)23-12-9-13-25(39-5)29(23)40-6/h7-18,26-28H,1-6H3/t26-,27+,28-/m1/s1
• InChIKey: GYNGRNVZENTNNA-OZNIXHKMSA-N
• XLogP: 6.06
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	6.06
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)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98189687) is (1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-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)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1OC.

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

The InChIKey is GYNGRNVZENTNNA-OZNIXHKMSA-N. The full InChI is InChI=1S/C34H33NO5/c1-19-14-16-24-20(18-19)15-17-26-34(30(36)21-10-7-8-11-22(21)31(34)37)27(28(35(24)26)32(38)33(2,3)4)23-12-9-13-25(39-5)29(23)40-6/h7-18,26-28H,1-6H3/t26-,27+,28-/m1/s1.

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

(1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 535.64 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98189687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).