tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate

C37H51BN4O6 — CID 156792636

IUPACtert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc2c(c1)c(/C=C/B1OC(C)(C)C(C)(C)O1)nn2C1CCCCO1
InChIInChI=1S/C37H51BN4O6/c1-35(2,3)46-34(43)41-20-18-40(19-21-41)25-26-12-14-28(32(23-26)44-8)27-13-15-31-29(24-27)30(39-42(31)33-11-9-10-22-45-33)16-17-38-47-36(4,5)37(6,7)48-38/h12-17,23-24,33H,9-11,18-22,25H2,1-8H3/b17-16+
InChIKeyTYULSVALRWWDAF-WUKNDPDISA-N
MW658.65 g/mol
LogP7.11
Rot. Bonds7

About tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 156792636) has the molecular formula C37H51BN4O6 and a molecular weight of 658.65 g/mol. Its IUPAC name is tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID156792636
Molecular FormulaC37H51BN4O6
Molecular Weight658.65 g/mol
Exact Mass658.39
IUPAC Nametert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc2c(c1)c(/C=C/B1OC(C)(C)C(C)(C)O1)nn2C1CCCCO1
InChIInChI=1S/C37H51BN4O6/c1-35(2,3)46-34(43)41-20-18-40(19-21-41)25-26-12-14-28(32(23-26)44-8)27-13-15-31-29(24-27)30(39-42(31)33-11-9-10-22-45-33)16-17-38-47-36(4,5)37(6,7)48-38/h12-17,23-24,33H,9-11,18-22,25H2,1-8H3/b17-16+
InChIKeyTYULSVALRWWDAF-WUKNDPDISA-N
XLogP7.11
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate
CID 156792598
tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 121378233
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl (8R)-8-[6-[5-(2-hydroxyethyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
CID 67959804
tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 70648380
tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
CID 139374296
tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754
5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 90461100
tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146251095
5-(3-hydroxyphenyl)-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 137365980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate (CID 156792636) is tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate is COc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc2c(c1)c(/C=C/B1OC(C)(C)C(C)(C)O1)nn2C1CCCCO1.
What is the InChIKey of tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is TYULSVALRWWDAF-WUKNDPDISA-N. The full InChI is InChI=1S/C37H51BN4O6/c1-35(2,3)46-34(43)41-20-18-40(19-21-41)25-26-12-14-28(32(23-26)44-8)27-13-15-31-29(24-27)30(39-42(31)33-11-9-10-22-45-33)16-17-38-47-36(4,5)37(6,7)48-38/h12-17,23-24,33H,9-11,18-22,25H2,1-8H3/b17-16+.
What are the key properties of tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 658.65 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-methoxy-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156792636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).