[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

C44H63N3O6S2Si — CID 91263826

IUPAC[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
SMILESCN(CCCCCCCCCNCC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C44H63N3O6S2Si/c1-43(2,3)56(5,6)53-36(31-20-22-34(48)40-32(31)21-23-39(49)46-40)29-45-24-12-10-8-7-9-11-13-25-47(4)41-30-18-19-33(41)35(28-30)52-42(50)44(51,37-16-14-26-54-37)38-17-15-27-55-38/h14-17,20-23,26-27,30,33,35-36,41,45,48,51H,7-13,18-19,24-25,28-29H2,1-6H3,(H,46,49)
InChIKeyYNSDCOPUYNMGFN-UHFFFAOYSA-N
MW822.22 g/mol
LogP9.32
Rot. Bonds20

About [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

[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 (PubChem CID 91263826) has the molecular formula C44H63N3O6S2Si and a molecular weight of 822.22 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91263826
Molecular FormulaC44H63N3O6S2Si
Molecular Weight822.22 g/mol
Exact Mass821.39
IUPAC Name[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
SMILESCN(CCCCCCCCCNCC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C44H63N3O6S2Si/c1-43(2,3)56(5,6)53-36(31-20-22-34(48)40-32(31)21-23-39(49)46-40)29-45-24-12-10-8-7-9-11-13-25-47(4)41-30-18-19-33(41)35(28-30)52-42(50)44(51,37-16-14-26-54-37)38-17-15-27-55-38/h14-17,20-23,26-27,30,33,35-36,41,45,48,51H,7-13,18-19,24-25,28-29H2,1-6H3,(H,46,49)
InChIKeyYNSDCOPUYNMGFN-UHFFFAOYSA-N
XLogP9.32
TPSA124.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.22
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
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
[4-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 54592029
[7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 58579987
[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 169287646
[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
[4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
CID 174140030
[7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 58580038
5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
CID 66908747
2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 154405090
[4-[2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89438001
[(1R,2R)-7-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 25135062

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(CCCCCCCCCNCC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [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?
The InChIKey is YNSDCOPUYNMGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63N3O6S2Si/c1-43(2,3)56(5,6)53-36(31-20-22-34(48)40-32(31)21-23-39(49)46-40)29-45-24-12-10-8-7-9-11-13-25-47(4)41-30-18-19-33(41)35(28-30)52-42(50)44(51,37-16-14-26-54-37)38-17-15-27-55-38/h14-17,20-23,26-27,30,33,35-36,41,45,48,51H,7-13,18-19,24-25,28-29H2,1-6H3,(H,46,49).
What are the key properties of [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?
[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 has a molecular weight of 822.22 g/mol, XLogP of 9.32, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91263826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).