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

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

Launch Full Analysis

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).