tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate

C58H69N10O5Si+ — CID 123598878

IUPACtert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C[n+]2ccc(-c3ccc(Oc4ccc5nc(CN6CCNCC6)ccc5c4)cc3)[nH]2)c2ccc3cc(Oc4ccc(-c5ccnn5COCC[Si](C)(C)C)cc4)ccc3n2)CC1
InChIInChI=1S/C58H68N10O5Si/c1-58(2,3)73-57(69)66-33-31-65(32-34-66)56(54-20-12-45-38-50(19-22-52(45)62-54)72-48-16-10-43(11-17-48)55-23-25-60-68(55)41-70-35-36-74(4,5)6)40-67-28-24-53(63-67)42-8-14-47(15-9-42)71-49-18-21-51-44(37-49)7-13-46(61-51)39-64-29-26-59-27-30-64/h7-25,28,37-38,56,59H,26-27,29-36,39-41H2,1-6H3/p+1
InChIKeyLUDHYNZBPZQKQZ-UHFFFAOYSA-O
MW1014.34 g/mol
LogP10.53
Rot. Bonds17

About tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate (PubChem CID 123598878) has the molecular formula C58H69N10O5Si+ and a molecular weight of 1014.34 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate
PubChem CID123598878
Molecular FormulaC58H69N10O5Si+
Molecular Weight1014.34 g/mol
Exact Mass1013.52
IUPAC Nametert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C[n+]2ccc(-c3ccc(Oc4ccc5nc(CN6CCNCC6)ccc5c4)cc3)[nH]2)c2ccc3cc(Oc4ccc(-c5ccnn5COCC[Si](C)(C)C)cc4)ccc3n2)CC1
InChIInChI=1S/C58H68N10O5Si/c1-58(2,3)73-57(69)66-33-31-65(32-34-66)56(54-20-12-45-38-50(19-22-52(45)62-54)72-48-16-10-43(11-17-48)55-23-25-60-68(55)41-70-35-36-74(4,5)6)40-67-28-24-53(63-67)42-8-14-47(15-9-42)71-49-18-21-51-44(37-49)7-13-46(61-51)39-64-29-26-59-27-30-64/h7-25,28,37-38,56,59H,26-27,29-36,39-41H2,1-6H3/p+1
InChIKeyLUDHYNZBPZQKQZ-UHFFFAOYSA-O
XLogP10.53
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.34
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

US9573957, Example 142
CID 117820291
US9573957, Example 136
CID 117820615
US9573957, Example 144
CID 117820780
US9573957, Example 141
CID 117820886
US9573957, Example 131
CID 117820999
US9573957, Example 124
CID 117828289
3-[1-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 87055522
1-[4-[2-[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]ethyl]piperazin-1-yl]ethanone
CID 72948220
1-[4-[methyl-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]amino]piperidin-1-yl]ethanone
CID 72948411
4-[1-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperidin-4-yl]morpholin-3-one
CID 72949137
1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 72949311
2-(oxan-4-yl)-N-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]ethanamine
CID 72949491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate (CID 123598878) is tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C[n+]2ccc(-c3ccc(Oc4ccc5nc(CN6CCNCC6)ccc5c4)cc3)[nH]2)c2ccc3cc(Oc4ccc(-c5ccnn5COCC[Si](C)(C)C)cc4)ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is LUDHYNZBPZQKQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H68N10O5Si/c1-58(2,3)73-57(69)66-33-31-65(32-34-66)56(54-20-12-45-38-50(19-22-52(45)62-54)72-48-16-10-43(11-17-48)55-23-25-60-68(55)41-70-35-36-74(4,5)6)40-67-28-24-53(63-67)42-8-14-47(15-9-42)71-49-18-21-51-44(37-49)7-13-46(61-51)39-64-29-26-59-27-30-64/h7-25,28,37-38,56,59H,26-27,29-36,39-41H2,1-6H3/p+1.
What are the key properties of tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 1014.34 g/mol, XLogP of 10.53, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[4-[2-(piperazin-1-ylmethyl)quinolin-6-yl]oxyphenyl]-1H-pyrazol-2-ium-2-yl]-1-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 123598878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).