(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

C17H21N5O3 — CID 131679834

IUPAC(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCn1cnc(C(=O)N2CCOC3CCC2C3OCc2cccnc2)n1
InChIInChI=1S/C17H21N5O3/c1-21-11-19-16(20-21)17(23)22-7-8-24-14-5-4-13(22)15(14)25-10-12-3-2-6-18-9-12/h2-3,6,9,11,13-15H,4-5,7-8,10H2,1H3
InChIKeyQGKUCGWPBULLSW-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.80
Rot. Bonds4

About (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (PubChem CID 131679834) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.

Molecular Properties

Compound Name(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
PubChem CID131679834
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCn1cnc(C(=O)N2CCOC3CCC2C3OCc2cccnc2)n1
InChIInChI=1S/C17H21N5O3/c1-21-11-19-16(20-21)17(23)22-7-8-24-14-5-4-13(22)15(14)25-10-12-3-2-6-18-9-12/h2-3,6,9,11,13-15H,4-5,7-8,10H2,1H3
InChIKeyQGKUCGWPBULLSW-UHFFFAOYSA-N
XLogP0.80
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98812187
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
(5-methylthiadiazol-4-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131679884
(2-fluoro-4-pyridinyl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 171696396
(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124525815
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131686175
(1S,6S,9R)-N,N-dimethyl-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide
CID 98812239
[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone
CID 98811903
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131651705
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 97365975
9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155841529

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (CID 131679834) is (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.
What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is Cn1cnc(C(=O)N2CCOC3CCC2C3OCc2cccnc2)n1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The InChIKey is QGKUCGWPBULLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-21-11-19-16(20-21)17(23)22-7-8-24-14-5-4-13(22)15(14)25-10-12-3-2-6-18-9-12/h2-3,6,9,11,13-15H,4-5,7-8,10H2,1H3.
What are the key properties of (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone has a molecular weight of 343.39 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is sourced from PubChem (CID 131679834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).