(1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H29NO5 — CID 98326840

About (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98326840) has the molecular formula C36H29NO5 and a molecular weight of 555.63 g/mol. Its IUPAC name is (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98326840
• Molecular Formula: C36H29NO5
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.20
• IUPAC Name: (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc(OC)c([C@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1
• InChI: InChI=1S/C36H29NO5/c1-21-12-14-23(15-13-21)33(38)32-31(27-20-24(41-2)17-18-29(27)42-3)36(34(39)25-9-5-6-10-26(25)35(36)40)30-19-16-22-8-4-7-11-28(22)37(30)32/h4-20,30-32H,1-3H3/t30-,31+,32+/m1/s1
• InChIKey: RPDXZPJKOADMGC-RTOKGZNSSA-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 (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98326840) is (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc(OC)c([C@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1.

What is the InChIKey of (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

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

What are the key properties of (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[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 (1S,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98326840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).