2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C27H28N8O2 — CID 50755360

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)Cn2c3ccccc3c3nnc(-n4nc(C)cc4C)nc32)CC1
InChIInChI=1S/C27H28N8O2/c1-18-16-19(2)35(31-18)27-28-26-25(29-30-27)20-8-4-5-9-21(20)34(26)17-24(36)33-14-12-32(13-15-33)22-10-6-7-11-23(22)37-3/h4-11,16H,12-15,17H2,1-3H3
InChIKeySGTHUDYYXUPPCL-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.14
Rot. Bonds5

About 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 50755360) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID50755360
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)Cn2c3ccccc3c3nnc(-n4nc(C)cc4C)nc32)CC1
InChIInChI=1S/C27H28N8O2/c1-18-16-19(2)35(31-18)27-28-26-25(29-30-27)20-8-4-5-9-21(20)34(26)17-24(36)33-14-12-32(13-15-33)22-10-6-7-11-23(22)37-3/h4-11,16H,12-15,17H2,1-3H3
InChIKeySGTHUDYYXUPPCL-UHFFFAOYSA-N
XLogP3.14
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 50755360) is 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)Cn2c3ccccc3c3nnc(-n4nc(C)cc4C)nc32)CC1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is SGTHUDYYXUPPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-18-16-19(2)35(31-18)27-28-26-25(29-30-27)20-8-4-5-9-21(20)34(26)17-24(36)33-14-12-32(13-15-33)22-10-6-7-11-23(22)37-3/h4-11,16H,12-15,17H2,1-3H3.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 496.58 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 50755360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).