[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H22N6O2 — CID 90411862

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ccccn2)C3)n1
InChIInChI=1S/C21H22N6O2/c1-14-5-7-18(27-23-10-11-24-27)20(25-14)21(28)26-16-6-8-17(26)15(12-16)13-29-19-4-2-3-9-22-19/h2-5,7,9-11,15-17H,6,8,12-13H2,1H3/t15-,16+,17-/m0/s1
InChIKeySPNVMISESJDLQJ-BBWFWOEESA-N
MW390.45 g/mol
LogP2.44
Rot. Bonds5

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411862) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411862
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ccccn2)C3)n1
InChIInChI=1S/C21H22N6O2/c1-14-5-7-18(27-23-10-11-24-27)20(25-14)21(28)26-16-6-8-17(26)15(12-16)13-29-19-4-2-3-9-22-19/h2-5,7,9-11,15-17H,6,8,12-13H2,1H3/t15-,16+,17-/m0/s1
InChIKeySPNVMISESJDLQJ-BBWFWOEESA-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

Analyze [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411862) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ccccn2)C3)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is SPNVMISESJDLQJ-BBWFWOEESA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-5-7-18(27-23-10-11-24-27)20(25-14)21(28)26-16-6-8-17(26)15(12-16)13-29-19-4-2-3-9-22-19/h2-5,7,9-11,15-17H,6,8,12-13H2,1H3/t15-,16+,17-/m0/s1.
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-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 [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).