[2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C48H60N6O6S2Si — CID 169287720

About [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 169287720) has the molecular formula C48H60N6O6S2Si and a molecular weight of 909.26 g/mol. Its IUPAC name is [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 169287720
• Molecular Formula: C48H60N6O6S2Si
• Molecular Weight: 909.26 g/mol
• Exact Mass: 908.38
• IUPAC Name: [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCc1cc2nnn(CCCN3CC4(CCC(OC(=O)C(O)(c5cccs5)c5cccs5)CC4)C3)c2c2c1CCC2)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C48H60N6O6S2Si/c1-46(2,3)63(4,5)60-39(34-14-16-38(55)43-35(34)15-17-42(56)50-43)28-49-27-31-26-37-44(36-11-6-10-33(31)36)54(52-51-37)23-9-22-53-29-47(30-53)20-18-32(19-21-47)59-45(57)48(58,40-12-7-24-61-40)41-13-8-25-62-41/h7-8,12-17,24-26,32,39,49,55,58H,6,9-11,18-23,27-30H2,1-5H3,(H,50,56)/t39-/m0/s1
• InChIKey: NCQFXBGIXJGBSY-KDXMTYKHSA-N
• XLogP: 8.56
• TPSA: 154.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.26
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 169287720) is [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CC(C)(C)[Si](C)(C)O[C@@H](CNCc1cc2nnn(CCCN3CC4(CCC(OC(=O)C(O)(c5cccs5)c5cccs5)CC4)C3)c2c2c1CCC2)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is NCQFXBGIXJGBSY-KDXMTYKHSA-N. The full InChI is InChI=1S/C48H60N6O6S2Si/c1-46(2,3)63(4,5)60-39(34-14-16-38(55)43-35(34)15-17-42(56)50-43)28-49-27-31-26-37-44(36-11-6-10-33(31)36)54(52-51-37)23-9-22-53-29-47(30-53)20-18-32(19-21-47)59-45(57)48(58,40-12-7-24-61-40)41-13-8-25-62-41/h7-8,12-17,24-26,32,39,49,55,58H,6,9-11,18-23,27-30H2,1-5H3,(H,50,56)/t39-/m0/s1.

What are the key properties of [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 909.26 g/mol, XLogP of 8.56, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 169287720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).