methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate

C18H22N4O2 — CID 175973005

IUPACmethyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate
SMILESCOC(=O)c1ccc2cn(C34CC(N5CCNCC5)(C3)C4)nc2c1
InChIInChI=1S/C18H22N4O2/c1-24-16(23)13-2-3-14-9-22(20-15(14)8-13)18-10-17(11-18,12-18)21-6-4-19-5-7-21/h2-3,8-9,19H,4-7,10-12H2,1H3
InChIKeyQFCMZTNWWZHHMX-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate

methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate (PubChem CID 175973005) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate
PubChem CID175973005
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namemethyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate
SMILESCOC(=O)c1ccc2cn(C34CC(N5CCNCC5)(C3)C4)nc2c1
InChIInChI=1S/C18H22N4O2/c1-24-16(23)13-2-3-14-9-22(20-15(14)8-13)18-10-17(11-18,12-18)21-6-4-19-5-7-21/h2-3,8-9,19H,4-7,10-12H2,1H3
InChIKeyQFCMZTNWWZHHMX-UHFFFAOYSA-N
XLogP1.36
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate?
The IUPAC name of methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate (CID 175973005) is methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate?
The canonical SMILES for methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate is COC(=O)c1ccc2cn(C34CC(N5CCNCC5)(C3)C4)nc2c1.
What is the InChIKey of methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate?
The InChIKey is QFCMZTNWWZHHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-16(23)13-2-3-14-9-22(20-15(14)8-13)18-10-17(11-18,12-18)21-6-4-19-5-7-21/h2-3,8-9,19H,4-7,10-12H2,1H3.
What are the key properties of methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate?
methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate is sourced from PubChem (CID 175973005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).