tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate

C24H29IN4O2 — CID 156792740

IUPACtert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc2n[nH]c(I)c2cc1-c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H29IN4O2/c1-16-13-21-20(22(25)27-26-21)14-19(16)18-7-5-17(6-8-18)15-28-9-11-29(12-10-28)23(30)31-24(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,27)
InChIKeyLSLUNPIVKGZOGN-UHFFFAOYSA-N
MW532.43 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 156792740) has the molecular formula C24H29IN4O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID156792740
Molecular FormulaC24H29IN4O2
Molecular Weight532.43 g/mol
Exact Mass532.13
IUPAC Nametert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc2n[nH]c(I)c2cc1-c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H29IN4O2/c1-16-13-21-20(22(25)27-26-21)14-19(16)18-7-5-17(6-8-18)15-28-9-11-29(12-10-28)23(30)31-24(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,27)
InChIKeyLSLUNPIVKGZOGN-UHFFFAOYSA-N
XLogP5.20
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 156501305
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
CID 137128492
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 53397861
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
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 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate (CID 156792740) is tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate is Cc1cc2n[nH]c(I)c2cc1-c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LSLUNPIVKGZOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN4O2/c1-16-13-21-20(22(25)27-26-21)14-19(16)18-7-5-17(6-8-18)15-28-9-11-29(12-10-28)23(30)31-24(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 532.43 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156792740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).