2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C33H42N6O4Si — CID 123467468

About 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 123467468) has the molecular formula C33H42N6O4Si and a molecular weight of 614.82 g/mol. Its IUPAC name is 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
• PubChem CID: 123467468
• Molecular Formula: C33H42N6O4Si
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.30
• IUPAC Name: 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
• SMILES: COCC(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4ccnn4COCC[Si](C)(C)C)cn3)ccc2n1
• InChI: InChI=1S/C33H42N6O4Si/c1-41-22-33(40)37-20-27-8-9-28(21-37)38(27)19-26-7-5-24-17-29(10-11-30(24)36-26)43-32-12-6-25(18-34-32)31-13-14-35-39(31)23-42-15-16-44(2,3)4/h5-7,10-14,17-18,27-28H,8-9,15-16,19-23H2,1-4H3
• InChIKey: LPOOYYDBAXCROR-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 94.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?

The IUPAC name of 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 123467468) is 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is COCC(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4ccnn4COCC[Si](C)(C)C)cn3)ccc2n1.

What is the InChIKey of 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?

The InChIKey is LPOOYYDBAXCROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O4Si/c1-41-22-33(40)37-20-27-8-9-28(21-37)38(27)19-26-7-5-24-17-29(10-11-30(24)36-26)43-32-12-6-25(18-34-32)31-13-14-35-39(31)23-42-15-16-44(2,3)4/h5-7,10-14,17-18,27-28H,8-9,15-16,19-23H2,1-4H3.

What are the key properties of 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?

2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 614.82 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 123467468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).