5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate

C44H61N3O7S2Si — CID 25129950

IUPAC5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CNCCCCCCCCC[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12)c1ccc([O-])c2[nH]c(=O)ccc12
InChIInChI=1S/C44H61N3O7S2Si/c1-43(2,3)57(5,6)54-35(30-18-20-34(48)39-31(30)19-21-38(49)46-39)28-45-22-12-10-8-7-9-11-13-23-47(4)32-26-29(27-33(47)41-40(32)53-41)52-42(50)44(51,36-16-14-24-55-36)37-17-15-25-56-37/h14-21,24-25,29,32-33,35,40-41,45,51H,7-13,22-23,26-28H2,1-6H3,(H-,46,48,49)/t29?,32?,33?,35-,40?,41?,47?/m0/s1
InChIKeyKGYOVRMXAUFUDY-YQVHCIBESA-N
MW836.21 g/mol
LogP7.71
Rot. Bonds19

About 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate

5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate (PubChem CID 25129950) has the molecular formula C44H61N3O7S2Si and a molecular weight of 836.21 g/mol. Its IUPAC name is 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate.

Molecular Properties

Compound Name5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate
PubChem CID25129950
Molecular FormulaC44H61N3O7S2Si
Molecular Weight836.21 g/mol
Exact Mass835.37
IUPAC Name5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CNCCCCCCCCC[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12)c1ccc([O-])c2[nH]c(=O)ccc12
InChIInChI=1S/C44H61N3O7S2Si/c1-43(2,3)57(5,6)54-35(30-18-20-34(48)39-31(30)19-21-38(49)46-39)28-45-22-12-10-8-7-9-11-13-23-47(4)32-26-29(27-33(47)41-40(32)53-41)52-42(50)44(51,36-16-14-24-55-36)37-17-15-25-56-37/h14-21,24-25,29,32-33,35,40-41,45,51H,7-13,22-23,26-28H2,1-6H3,(H-,46,48,49)/t29?,32?,33?,35-,40?,41?,47?/m0/s1
InChIKeyKGYOVRMXAUFUDY-YQVHCIBESA-N
XLogP7.71
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.21
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate with MolForge

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Related Compounds

5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate
CID 25129605
[7-[9-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 91263826
[9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 46869344
[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
[9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate
CID 90829686
[9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate
CID 91179369
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
[9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 91567974
[9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 25097640
[4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 140656430
(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate;3-hydroxy-3-oxopropanoate
CID 15979354
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate?
The IUPAC name of 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate (CID 25129950) is 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate.
What is the SMILES notation for 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate?
The canonical SMILES for 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate is CC(C)(C)[Si](C)(C)O[C@@H](CNCCCCCCCCC[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12)c1ccc([O-])c2[nH]c(=O)ccc12.
What is the InChIKey of 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate?
The InChIKey is KGYOVRMXAUFUDY-YQVHCIBESA-N. The full InChI is InChI=1S/C44H61N3O7S2Si/c1-43(2,3)57(5,6)54-35(30-18-20-34(48)39-31(30)19-21-38(49)46-39)28-45-22-12-10-8-7-9-11-13-23-47(4)32-26-29(27-33(47)41-40(32)53-41)52-42(50)44(51,36-16-14-24-55-36)37-17-15-25-56-37/h14-21,24-25,29,32-33,35,40-41,45,51H,7-13,22-23,26-28H2,1-6H3,(H-,46,48,49)/t29?,32?,33?,35-,40?,41?,47?/m0/s1.
What are the key properties of 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate?
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate has a molecular weight of 836.21 g/mol, XLogP of 7.71, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate is sourced from PubChem (CID 25129950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).