[4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H22N6O2 — CID 90412456

IUPAC[4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccnc(C(=O)N2C3CCC2C(COc2ccccn2)C3)c1-n1nccn1
InChIInChI=1S/C21H22N6O2/c1-14-7-9-23-19(20(14)27-24-10-11-25-27)21(28)26-16-5-6-17(26)15(12-16)13-29-18-4-2-3-8-22-18/h2-4,7-11,15-17H,5-6,12-13H2,1H3
InChIKeyKIUJEZNVENCQRE-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.44
Rot. Bonds5

About [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412456) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412456
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name[4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccnc(C(=O)N2C3CCC2C(COc2ccccn2)C3)c1-n1nccn1
InChIInChI=1S/C21H22N6O2/c1-14-7-9-23-19(20(14)27-24-10-11-25-27)21(28)26-16-5-6-17(26)15(12-16)13-29-18-4-2-3-8-22-18/h2-4,7-11,15-17H,5-6,12-13H2,1H3
InChIKeyKIUJEZNVENCQRE-UHFFFAOYSA-N
XLogP2.44
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412456) is [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccnc(C(=O)N2C3CCC2C(COc2ccccn2)C3)c1-n1nccn1.
What is the InChIKey of [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is KIUJEZNVENCQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-7-9-23-19(20(14)27-24-10-11-25-27)21(28)26-16-5-6-17(26)15(12-16)13-29-18-4-2-3-8-22-18/h2-4,7-11,15-17H,5-6,12-13H2,1H3.
What are the key properties of [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 390.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).