1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

C26H27NO3Si — CID 58230610

About 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 58230610) has the molecular formula C26H27NO3Si and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
• PubChem CID: 58230610
• Molecular Formula: C26H27NO3Si
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.18
• IUPAC Name: 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1C#C[Si](C)(C)C)OCO3)N2
• InChI: InChI=1S/C26H27NO3Si/c1-16(28)17-8-9-23-22(12-17)19-6-5-7-20(19)26(27-23)21-14-25-24(29-15-30-25)13-18(21)10-11-31(2,3)4/h5-6,8-9,12-14,19-20,26-27H,7,15H2,1-4H3
• InChIKey: GRSTUDUCTBJKFM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

The IUPAC name of 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (CID 58230610) is 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

What is the SMILES notation for 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

The canonical SMILES for 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is CC(=O)c1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1C#C[Si](C)(C)C)OCO3)N2.

What is the InChIKey of 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

The InChIKey is GRSTUDUCTBJKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3Si/c1-16(28)17-8-9-23-22(12-17)19-6-5-7-20(19)26(27-23)21-14-25-24(29-15-30-25)13-18(21)10-11-31(2,3)4/h5-6,8-9,12-14,19-20,26-27H,7,15H2,1-4H3.

What are the key properties of 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 429.59 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 58230610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).