5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C20H24N4O — CID 121178303

IUPAC5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc2c(c1)CCCC2)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C20H24N4O/c25-20(16-6-5-14-3-1-2-4-15(14)11-16)23-17-7-8-18(23)13-19(12-17)24-21-9-10-22-24/h5-6,9-11,17-19H,1-4,7-8,12-13H2
InChIKeyJGCQRPHGNHWVLE-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.17
Rot. Bonds2

About 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 121178303) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID121178303
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc2c(c1)CCCC2)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C20H24N4O/c25-20(16-6-5-14-3-1-2-4-15(14)11-16)23-17-7-8-18(23)13-19(12-17)24-21-9-10-22-24/h5-6,9-11,17-19H,1-4,7-8,12-13H2
InChIKeyJGCQRPHGNHWVLE-UHFFFAOYSA-N
XLogP3.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 121178303) is 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccc2c(c1)CCCC2)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is JGCQRPHGNHWVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c25-20(16-6-5-14-3-1-2-4-15(14)11-16)23-17-7-8-18(23)13-19(12-17)24-21-9-10-22-24/h5-6,9-11,17-19H,1-4,7-8,12-13H2.
What are the key properties of 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 336.44 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 121178303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).