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

C23H25N5O2 — CID 90411770

IUPAC[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C)n2)C3)c1
InChIInChI=1S/C23H25N5O2/c1-15-6-8-21(28-24-10-11-25-28)19(12-15)23(29)27-18-7-9-20(27)17(13-18)14-30-22-5-3-4-16(2)26-22/h3-6,8,10-12,17-18,20H,7,9,13-14H2,1-2H3
InChIKeyHQODAXUOPBHZOT-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.35
Rot. Bonds5

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

[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90411770) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90411770
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C)n2)C3)c1
InChIInChI=1S/C23H25N5O2/c1-15-6-8-21(28-24-10-11-25-28)19(12-15)23(29)27-18-7-9-20(27)17(13-18)14-30-22-5-3-4-16(2)26-22/h3-6,8,10-12,17-18,20H,7,9,13-14H2,1-2H3
InChIKeyHQODAXUOPBHZOT-UHFFFAOYSA-N
XLogP3.35
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90411770) is [2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C)n2)C3)c1.
What is the InChIKey of [2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HQODAXUOPBHZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15-6-8-21(28-24-10-11-25-28)19(12-15)23(29)27-18-7-9-20(27)17(13-18)14-30-22-5-3-4-16(2)26-22/h3-6,8,10-12,17-18,20H,7,9,13-14H2,1-2H3.
What are the key properties of [2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 403.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90411770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).