(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H35NO6 — CID 98230622

About (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98230622) has the molecular formula C35H35NO6 and a molecular weight of 565.67 g/mol. Its IUPAC name is (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98230622
• Molecular Formula: C35H35NO6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.25
• IUPAC Name: (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC
• InChI: InChI=1S/C35H35NO6/c1-19-12-15-24-20(18-19)13-17-26-35(31(37)21-10-8-9-11-22(21)32(35)38)27(28(36(24)26)33(39)34(2,3)4)23-14-16-25(40-5)30(42-7)29(23)41-6/h8-18,26-28H,1-7H3/t26-,27+,28-/m1/s1
• InChIKey: JVNQGQYQKTUPDG-OZNIXHKMSA-N
• XLogP: 6.07
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.07
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,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98230622) is (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[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-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC.

What is the InChIKey of (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is JVNQGQYQKTUPDG-OZNIXHKMSA-N. The full InChI is InChI=1S/C35H35NO6/c1-19-12-15-24-20(18-19)13-17-26-35(31(37)21-10-8-9-11-22(21)32(35)38)27(28(36(24)26)33(39)34(2,3)4)23-14-16-25(40-5)30(42-7)29(23)41-6/h8-18,26-28H,1-7H3/t26-,27+,28-/m1/s1.

What are the key properties of (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 565.67 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-7-methyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98230622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).