2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one

C61H70N12O7Si — CID 123546339

IUPAC2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESCC(O)C(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4cc(CC5C6CCC(CN5C(=O)C(C)O)N6Cc5ccc6cc(Oc7ccc(-c8ccnn8COCC[Si](C)(C)C)cn7)ccc6n5)[nH]n4)cn3)ccc2n1
InChIInChI=1S/C61H70N12O7Si/c1-38(74)60(76)69-34-47-12-13-48(35-69)70(47)32-44-10-6-40-26-50(15-17-52(40)65-44)79-58-20-8-42(30-62-58)54-28-46(67-68-54)29-57-56-19-14-49(36-72(57)61(77)39(2)75)71(56)33-45-11-7-41-27-51(16-18-53(41)66-45)80-59-21-9-43(31-63-59)55-22-23-64-73(55)37-78-24-25-81(3,4)5/h6-11,15-18,20-23,26-28,30-31,38-39,47-49,56-57,74-75H,12-14,19,24-25,29,32-37H2,1-5H3,(H,67,68)
InChIKeyPNJAXTZYDAAGIN-UHFFFAOYSA-N
MW1111.39 g/mol
LogP8.45
Rot. Bonds19

About 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one

2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (PubChem CID 123546339) has the molecular formula C61H70N12O7Si and a molecular weight of 1111.39 g/mol. Its IUPAC name is 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
PubChem CID123546339
Molecular FormulaC61H70N12O7Si
Molecular Weight1111.39 g/mol
Exact Mass1110.53
IUPAC Name2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESCC(O)C(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4cc(CC5C6CCC(CN5C(=O)C(C)O)N6Cc5ccc6cc(Oc7ccc(-c8ccnn8COCC[Si](C)(C)C)cn7)ccc6n5)[nH]n4)cn3)ccc2n1
InChIInChI=1S/C61H70N12O7Si/c1-38(74)60(76)69-34-47-12-13-48(35-69)70(47)32-44-10-6-40-26-50(15-17-52(40)65-44)79-58-20-8-42(30-62-58)54-28-46(67-68-54)29-57-56-19-14-49(36-72(57)61(77)39(2)75)71(56)33-45-11-7-41-27-51(16-18-53(41)66-45)80-59-21-9-43(31-63-59)55-22-23-64-73(55)37-78-24-25-81(3,4)5/h6-11,15-18,20-23,26-28,30-31,38-39,47-49,56-57,74-75H,12-14,19,24-25,29,32-37H2,1-5H3,(H,67,68)
InChIKeyPNJAXTZYDAAGIN-UHFFFAOYSA-N
XLogP8.45
TPSA213.31 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.39
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one with MolForge

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Related Compounds

US9573957, Example 129
CID 117819833
US9573957, Example 118
CID 117820661
US9573957, Example 140
CID 117820767
US9573957, Example 123
CID 117820882
US9573957, Example 57
CID 137528466
US9573957, Example 59
CID 137528468
US9573957, Example 127
CID 117820465
US9573957, Example 125
CID 117820468
US9573957, Example 137
CID 117820607
US9573957, Example 120
CID 117820638
US9573957, Example 134
CID 117820873
tert-butyl-chloro-diphenylsilane;2-[tert-butyl(diphenyl)silyl]oxy-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]ethanone;2-hydroxy-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]ethanone;2-hydroxy-1-[4-[[7-[[5-(3H-pyrrol-4-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]ethanone;2-hydroxy-1-[4-[[7-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde
CID 160391267

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The IUPAC name of 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (CID 123546339) is 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is CC(O)C(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4cc(CC5C6CCC(CN5C(=O)C(C)O)N6Cc5ccc6cc(Oc7ccc(-c8ccnn8COCC[Si](C)(C)C)cn7)ccc6n5)[nH]n4)cn3)ccc2n1.
What is the InChIKey of 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The InChIKey is PNJAXTZYDAAGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70N12O7Si/c1-38(74)60(76)69-34-47-12-13-48(35-69)70(47)32-44-10-6-40-26-50(15-17-52(40)65-44)79-58-20-8-42(30-62-58)54-28-46(67-68-54)29-57-56-19-14-49(36-72(57)61(77)39(2)75)71(56)33-45-11-7-41-27-51(16-18-53(41)66-45)80-59-21-9-43(31-63-59)55-22-23-64-73(55)37-78-24-25-81(3,4)5/h6-11,15-18,20-23,26-28,30-31,38-39,47-49,56-57,74-75H,12-14,19,24-25,29,32-37H2,1-5H3,(H,67,68).
What are the key properties of 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one has a molecular weight of 1111.39 g/mol, XLogP of 8.45, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[8-[[6-[[5-[5-[[3-(2-hydroxypropanoyl)-8-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]methyl]-1H-pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is sourced from PubChem (CID 123546339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).