(3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C27H33N5 — CID 155546523

IUPAC(3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cc(-c2ccc(CN3CCCCC3)cc2)cc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIInChI=1S/C27H33N5/c1-2-13-30(14-3-1)18-21-7-9-22(10-8-21)24-5-4-6-25(17-24)26-19-32(29-28-26)27-20-31-15-11-23(27)12-16-31/h4-10,17,19,23,27H,1-3,11-16,18,20H2/t27-/m0/s1
InChIKeyWTHPCHMVEFTNPJ-MHZLTWQESA-N
MW427.60 g/mol
LogP4.86
Rot. Bonds5

About (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155546523) has the molecular formula C27H33N5 and a molecular weight of 427.60 g/mol. Its IUPAC name is (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155546523
Molecular FormulaC27H33N5
Molecular Weight427.60 g/mol
Exact Mass427.27
IUPAC Name(3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cc(-c2ccc(CN3CCCCC3)cc2)cc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIInChI=1S/C27H33N5/c1-2-13-30(14-3-1)18-21-7-9-22(10-8-21)24-5-4-6-25(17-24)26-19-32(29-28-26)27-20-31-15-11-23(27)12-16-31/h4-10,17,19,23,27H,1-3,11-16,18,20H2/t27-/m0/s1
InChIKeyWTHPCHMVEFTNPJ-MHZLTWQESA-N
XLogP4.86
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155546523) is (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is c1cc(-c2ccc(CN3CCCCC3)cc2)cc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1.
What is the InChIKey of (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is WTHPCHMVEFTNPJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33N5/c1-2-13-30(14-3-1)18-21-7-9-22(10-8-21)24-5-4-6-25(17-24)26-19-32(29-28-26)27-20-31-15-11-23(27)12-16-31/h4-10,17,19,23,27H,1-3,11-16,18,20H2/t27-/m0/s1.
What are the key properties of (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 427.60 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155546523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).