[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H26N6O2 — CID 90412085

IUPAC[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2nc(C)cnc2C)C3)c1
InChIInChI=1S/C23H26N6O2/c1-14-4-6-21(29-25-8-9-26-29)19(10-14)23(30)28-18-5-7-20(28)17(11-18)13-31-22-16(3)24-12-15(2)27-22/h4,6,8-10,12,17-18,20H,5,7,11,13H2,1-3H3
InChIKeyRDVVKMVTAVVLQN-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.05
Rot. Bonds5

About [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90412085) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90412085
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2nc(C)cnc2C)C3)c1
InChIInChI=1S/C23H26N6O2/c1-14-4-6-21(29-25-8-9-26-29)19(10-14)23(30)28-18-5-7-20(28)17(11-18)13-31-22-16(3)24-12-15(2)27-22/h4,6,8-10,12,17-18,20H,5,7,11,13H2,1-3H3
InChIKeyRDVVKMVTAVVLQN-UHFFFAOYSA-N
XLogP3.05
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90412085) is [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2nc(C)cnc2C)C3)c1.
What is the InChIKey of [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is RDVVKMVTAVVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14-4-6-21(29-25-8-9-26-29)19(10-14)23(30)28-18-5-7-20(28)17(11-18)13-31-22-16(3)24-12-15(2)27-22/h4,6,8-10,12,17-18,20H,5,7,11,13H2,1-3H3.
What are the key properties of [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 418.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90412085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).