2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate

C48H58FN5O7Si — CID 156892085

About 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate

2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate (PubChem CID 156892085) has the molecular formula C48H58FN5O7Si and a molecular weight of 864.10 g/mol. Its IUPAC name is 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate
• PubChem CID: 156892085
• Molecular Formula: C48H58FN5O7Si
• Molecular Weight: 864.10 g/mol
• Exact Mass: 863.41
• IUPAC Name: 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate
• SMILES: COCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4c(C(=O)OCC[Si](C)(C)C)cn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
• InChI: InChI=1S/C48H58FN5O7Si/c1-48(2,3)61-47(56)53-25-31-23-38(53)43(31)54-26-37(46(55)58-19-20-62(6,7)8)40-44(54)36-22-30(14-11-17-50)39(35-24-33(60-28-57-5)21-29-13-9-10-16-34(29)35)41(49)42(36)51-45(40)59-27-32-15-12-18-52(32)4/h9-10,13,16,21-22,24,26,31-32,38,43H,11-12,14-15,18-20,23,25,27-28H2,1-8H3/t31?,32-,38?,43?/m0/s1
• InChIKey: ZLEAAGMIAINDLA-BSVDOYMSSA-N
• XLogP: 9.74
• TPSA: 128.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.10
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate (CID 156892085) is 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate.

What is the SMILES notation for 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate?

The canonical SMILES for 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate is COCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4c(C(=O)OCC[Si](C)(C)C)cn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1.

What is the InChIKey of 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate?

The InChIKey is ZLEAAGMIAINDLA-BSVDOYMSSA-N. The full InChI is InChI=1S/C48H58FN5O7Si/c1-48(2,3)61-47(56)53-25-31-23-38(53)43(31)54-26-37(46(55)58-19-20-62(6,7)8)40-44(54)36-22-30(14-11-17-50)39(35-24-33(60-28-57-5)21-29-13-9-10-16-34(29)35)41(49)42(36)51-45(40)59-27-32-15-12-18-52(32)4/h9-10,13,16,21-22,24,26,31-32,38,43H,11-12,14-15,18-20,23,25,27-28H2,1-8H3/t31?,32-,38?,43?/m0/s1.

What are the key properties of 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate?

2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate has a molecular weight of 864.10 g/mol, XLogP of 9.74, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylate is sourced from PubChem (CID 156892085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).