methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate

C28H34N4O2 — CID 175973074

IUPACmethyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2cn(C34CCC(N5CCN(Cc6ccccc6)CC5)(CC3)CC4)nc2c1
InChIInChI=1S/C28H34N4O2/c1-34-26(33)23-7-8-24-21-32(29-25(24)19-23)28-12-9-27(10-13-28,11-14-28)31-17-15-30(16-18-31)20-22-5-3-2-4-6-22/h2-8,19,21H,9-18,20H2,1H3
InChIKeyDMDDTRDRICWURP-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate

methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate (PubChem CID 175973074) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate
PubChem CID175973074
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Namemethyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2cn(C34CCC(N5CCN(Cc6ccccc6)CC5)(CC3)CC4)nc2c1
InChIInChI=1S/C28H34N4O2/c1-34-26(33)23-7-8-24-21-32(29-25(24)19-23)28-12-9-27(10-13-28,11-14-28)31-17-15-30(16-18-31)20-22-5-3-2-4-6-22/h2-8,19,21H,9-18,20H2,1H3
InChIKeyDMDDTRDRICWURP-UHFFFAOYSA-N
XLogP4.44
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylate;hydrochloride
CID 175973043
methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate
CID 175973005
methyl 2-(3-phenylpropyl)indazole-6-carboxylate
CID 24953212
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
CID 139295722
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
methyl 2-[(3,5-dimethoxyphenyl)methyl]indazole-6-carboxylate
CID 169188076
methyl 2-methoxyindazole-6-carboxylate
CID 141268418
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate?
The IUPAC name of methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate (CID 175973074) is methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate is COC(=O)c1ccc2cn(C34CCC(N5CCN(Cc6ccccc6)CC5)(CC3)CC4)nc2c1.
What is the InChIKey of methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate?
The InChIKey is DMDDTRDRICWURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-34-26(33)23-7-8-24-21-32(29-25(24)19-23)28-12-9-27(10-13-28,11-14-28)31-17-15-30(16-18-31)20-22-5-3-2-4-6-22/h2-8,19,21H,9-18,20H2,1H3.
What are the key properties of methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate?
methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate is sourced from PubChem (CID 175973074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).