tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate

C40H57N7O3Si — CID 156792648

IUPACtert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN1CCC(n2cc(/C=C/c3nn(COCC[Si](C)(C)C)c4ccc(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)cn2)CC1
InChIInChI=1S/C40H57N7O3Si/c1-40(2,3)50-39(48)45-22-20-44(21-23-45)28-31-8-11-33(12-9-31)34-13-15-38-36(26-34)37(42-47(38)30-49-24-25-51(5,6)7)14-10-32-27-41-46(29-32)35-16-18-43(4)19-17-35/h8-15,26-27,29,35H,16-25,28,30H2,1-7H3/b14-10+
InChIKeyPFWLJRAJXCCYHK-GXDHUFHOSA-N
MW712.03 g/mol
LogP7.70
Rot. Bonds11

About tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 156792648) has the molecular formula C40H57N7O3Si and a molecular weight of 712.03 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID156792648
Molecular FormulaC40H57N7O3Si
Molecular Weight712.03 g/mol
Exact Mass711.43
IUPAC Nametert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN1CCC(n2cc(/C=C/c3nn(COCC[Si](C)(C)C)c4ccc(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)cn2)CC1
InChIInChI=1S/C40H57N7O3Si/c1-40(2,3)50-39(48)45-22-20-44(21-23-45)28-31-8-11-33(12-9-31)34-13-15-38-36(26-34)37(42-47(38)30-49-24-25-51(5,6)7)14-10-32-27-41-46(29-32)35-16-18-43(4)19-17-35/h8-15,26-27,29,35H,16-25,28,30H2,1-7H3/b14-10+
InChIKeyPFWLJRAJXCCYHK-GXDHUFHOSA-N
XLogP7.70
TPSA80.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.03
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
CID 71656798
US10174024, Example 5
CID 122689861
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 10961750
Tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 11091965
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(2-methylpyridin-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 68022025
5-(3-{[[2-(tert-Butoxycarbonyl-methyl-amino)-ethyl]-(3-fluoro-benzyl)-amino]-methyl}-4-fluoro-phenyl)-indazole-1-carboxylic acid tert-butyl ester
CID 68747416
Tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate
CID 68749682
tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
CID 88983461
Tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate
CID 123948279
tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate
CID 140850947
Tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate
CID 140850958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate (CID 156792648) is tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate is CN1CCC(n2cc(/C=C/c3nn(COCC[Si](C)(C)C)c4ccc(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is PFWLJRAJXCCYHK-GXDHUFHOSA-N. The full InChI is InChI=1S/C40H57N7O3Si/c1-40(2,3)50-39(48)45-22-20-44(21-23-45)28-31-8-11-33(12-9-31)34-13-15-38-36(26-34)37(42-47(38)30-49-24-25-51(5,6)7)14-10-32-27-41-46(29-32)35-16-18-43(4)19-17-35/h8-15,26-27,29,35H,16-25,28,30H2,1-7H3/b14-10+.
What are the key properties of tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 712.03 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156792648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).