4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid

C22H22N6O2 — CID 146585485

IUPAC4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid
SMILESCc1cc(-c2nnc3cc(C4CCN(C(=O)O)CC4)ccc3n2)cc2cn(C)nc12
InChIInChI=1S/C22H22N6O2/c1-13-9-16(10-17-12-27(2)26-20(13)17)21-23-18-4-3-15(11-19(18)24-25-21)14-5-7-28(8-6-14)22(29)30/h3-4,9-12,14H,5-8H2,1-2H3,(H,29,30)
InChIKeyODNRZVFKBJACFS-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.74
Rot. Bonds2

About 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid

4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 146585485) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid
PubChem CID146585485
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid
SMILESCc1cc(-c2nnc3cc(C4CCN(C(=O)O)CC4)ccc3n2)cc2cn(C)nc12
InChIInChI=1S/C22H22N6O2/c1-13-9-16(10-17-12-27(2)26-20(13)17)21-23-18-4-3-15(11-19(18)24-25-21)14-5-7-28(8-6-14)22(29)30/h3-4,9-12,14H,5-8H2,1-2H3,(H,29,30)
InChIKeyODNRZVFKBJACFS-UHFFFAOYSA-N
XLogP3.74
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid (CID 146585485) is 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid is Cc1cc(-c2nnc3cc(C4CCN(C(=O)O)CC4)ccc3n2)cc2cn(C)nc12.
What is the InChIKey of 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is ODNRZVFKBJACFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13-9-16(10-17-12-27(2)26-20(13)17)21-23-18-4-3-15(11-19(18)24-25-21)14-5-7-28(8-6-14)22(29)30/h3-4,9-12,14H,5-8H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid?
4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 402.46 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146585485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).