3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C25H31N5O — CID 154806867

IUPAC3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cncc(COc2ccccc2CN2CCCC(c3nnc4n3CCCCC4)C2)c1
InChIInChI=1S/C25H31N5O/c1-2-12-24-27-28-25(30(24)15-5-1)22-10-7-14-29(18-22)17-21-9-3-4-11-23(21)31-19-20-8-6-13-26-16-20/h3-4,6,8-9,11,13,16,22H,1-2,5,7,10,12,14-15,17-19H2
InChIKeyKLRUOQJBISVNBX-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.36
Rot. Bonds6

About 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 154806867) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID154806867
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cncc(COc2ccccc2CN2CCCC(c3nnc4n3CCCCC4)C2)c1
InChIInChI=1S/C25H31N5O/c1-2-12-24-27-28-25(30(24)15-5-1)22-10-7-14-29(18-22)17-21-9-3-4-11-23(21)31-19-20-8-6-13-26-16-20/h3-4,6,8-9,11,13,16,22H,1-2,5,7,10,12,14-15,17-19H2
InChIKeyKLRUOQJBISVNBX-UHFFFAOYSA-N
XLogP4.36
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75870689
(4aR,8aR)-6-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97159786
4-[[2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine
CID 167786530
1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane
CID 126803303
3-[[2-[[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 110149747
1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 75439270
(3R)-1-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-ol
CID 94528472
3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 75890418
4-methyl-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120909460
1-(1-methylpiperidin-3-yl)-N-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]methanamine
CID 119125973
1-[(2R)-1-methylpyrrolidin-2-yl]-N-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]methanamine
CID 124684778

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 154806867) is 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1cncc(COc2ccccc2CN2CCCC(c3nnc4n3CCCCC4)C2)c1.
What is the InChIKey of 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is KLRUOQJBISVNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-2-12-24-27-28-25(30(24)15-5-1)22-10-7-14-29(18-22)17-21-9-3-4-11-23(21)31-19-20-8-6-13-26-16-20/h3-4,6,8-9,11,13,16,22H,1-2,5,7,10,12,14-15,17-19H2.
What are the key properties of 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 417.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 154806867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).