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

C39H55N7O3 — CID 156792616

IUPACtert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
SMILESCN1CCC(n2cc(/C=C/c3nn(C4CCCCO4)c4ccc(C5=CCC(CN6CCN(C(=O)OC(C)(C)C)CC6)CC5)cc34)cn2)CC1
InChIInChI=1S/C39H55N7O3/c1-39(2,3)49-38(47)44-22-20-43(21-23-44)27-29-8-11-31(12-9-29)32-13-15-36-34(25-32)35(41-46(36)37-7-5-6-24-48-37)14-10-30-26-40-45(28-30)33-16-18-42(4)19-17-33/h10-11,13-15,25-26,28-29,33,37H,5-9,12,16-24,27H2,1-4H3/b14-10+
InChIKeyHNPPIZUZJWNEMJ-GXDHUFHOSA-N
MW669.92 g/mol
LogP7.11
Rot. Bonds7

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

tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 156792616) has the molecular formula C39H55N7O3 and a molecular weight of 669.92 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
PubChem CID156792616
Molecular FormulaC39H55N7O3
Molecular Weight669.92 g/mol
Exact Mass669.44
IUPAC Nametert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
SMILESCN1CCC(n2cc(/C=C/c3nn(C4CCCCO4)c4ccc(C5=CCC(CN6CCN(C(=O)OC(C)(C)C)CC6)CC5)cc34)cn2)CC1
InChIInChI=1S/C39H55N7O3/c1-39(2,3)49-38(47)44-22-20-43(21-23-44)27-29-8-11-31(12-9-29)32-13-15-36-34(25-32)35(41-46(36)37-7-5-6-24-48-37)14-10-30-26-40-45(28-30)33-16-18-42(4)19-17-33/h10-11,13-15,25-26,28-29,33,37H,5-9,12,16-24,27H2,1-4H3/b14-10+
InChIKeyHNPPIZUZJWNEMJ-GXDHUFHOSA-N
XLogP7.11
TPSA80.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.92
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
US10174024, Example 12
CID 122689892
US11247989, Example 132
CID 139382555
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
tert-butyl 1-(5-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyridin-3-yl)piperidin-4-ylcarbamate
CID 67960050
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(2-methylpyridin-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 68022025
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 4-((6-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-yl)(methyl)amino)piperidine-1-carboxylate
CID 86709764
tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
CID 123762508

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-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]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-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate (CID 156792616) is tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]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-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]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-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate is CN1CCC(n2cc(/C=C/c3nn(C4CCCCO4)c4ccc(C5=CCC(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-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is HNPPIZUZJWNEMJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C39H55N7O3/c1-39(2,3)49-38(47)44-22-20-43(21-23-44)27-29-8-11-31(12-9-29)32-13-15-36-34(25-32)35(41-46(36)37-7-5-6-24-48-37)14-10-30-26-40-45(28-30)33-16-18-42(4)19-17-33/h10-11,13-15,25-26,28-29,33,37H,5-9,12,16-24,27H2,1-4H3/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-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 669.92 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-[[4-[3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazol-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156792616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).