[7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C45H57N3O7S2Si — CID 143732127

About [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 143732127) has the molecular formula C45H57N3O7S2Si and a molecular weight of 844.19 g/mol. Its IUPAC name is [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 143732127
• Molecular Formula: C45H57N3O7S2Si
• Molecular Weight: 844.19 g/mol
• Exact Mass: 843.34
• IUPAC Name: [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CN(CCCOc1ccc(CNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
• InChI: InChI=1S/C45H57N3O7S2Si/c1-44(2,3)58(5,6)55-37(32-18-20-35(49)41-33(32)19-21-40(50)47-41)28-46-27-29-12-15-31(16-13-29)53-23-9-22-48(4)42-30-14-17-34(42)36(26-30)54-43(51)45(52,38-10-7-24-56-38)39-11-8-25-57-39/h7-8,10-13,15-16,18-21,24-25,30,34,36-37,42,46,49,52H,9,14,17,22-23,26-28H2,1-6H3,(H,47,50)/t30?,34?,36?,37-,42?/m0/s1
• InChIKey: XXACKXARQANAPR-XXTKTGBGSA-N
• XLogP: 8.56
• TPSA: 133.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.19
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 143732127) is [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCOc1ccc(CNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.

What is the InChIKey of [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is XXACKXARQANAPR-XXTKTGBGSA-N. The full InChI is InChI=1S/C45H57N3O7S2Si/c1-44(2,3)58(5,6)55-37(32-18-20-35(49)41-33(32)19-21-40(50)47-41)28-46-27-29-12-15-31(16-13-29)53-23-9-22-48(4)42-30-14-17-34(42)36(26-30)54-43(51)45(52,38-10-7-24-56-38)39-11-8-25-57-39/h7-8,10-13,15-16,18-21,24-25,30,34,36-37,42,46,49,52H,9,14,17,22-23,26-28H2,1-6H3,(H,47,50)/t30?,34?,36?,37-,42?/m0/s1.

What are the key properties of [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 844.19 g/mol, XLogP of 8.56, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 143732127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).