3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C21H25N5 — CID 75370498

IUPAC3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(N3CCCC(c4nnc5n4CCCCC5)C3)ccnc2c1
InChIInChI=1S/C21H25N5/c1-2-10-20-23-24-21(26(20)14-5-1)16-7-6-13-25(15-16)19-11-12-22-18-9-4-3-8-17(18)19/h3-4,8-9,11-12,16H,1-2,5-7,10,13-15H2
InChIKeyKIKSVNLGPSUYMA-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.94
Rot. Bonds2

About 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 75370498) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID75370498
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(N3CCCC(c4nnc5n4CCCCC5)C3)ccnc2c1
InChIInChI=1S/C21H25N5/c1-2-10-20-23-24-21(26(20)14-5-1)16-7-6-13-25(15-16)19-11-12-22-18-9-4-3-8-17(18)19/h3-4,8-9,11-12,16H,1-2,5-7,10,13-15H2
InChIKeyKIKSVNLGPSUYMA-UHFFFAOYSA-N
XLogP3.94
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-quinolin-4-ylpiperidin-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-quinolin-4-ylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75370497
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-pyridin-4-ylquinazoline
CID 133292066
4-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]quinoline
CID 70726995
4-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]quinoline
CID 96574055
3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133290557
N,N-dimethyl-2-[2-(1-quinolin-4-ylpiperidin-3-yl)imidazol-1-yl]ethanamine
CID 72863111
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-6-methylquinazoline
CID 133292091
4-[(3S)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]quinoline
CID 97155167
3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 119033024
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
3-(1-pyrazin-2-ylpiperidin-3-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 133292022
quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55488062

Frequently Asked Questions

What is the IUPAC name of 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 75370498) is 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc2c(N3CCCC(c4nnc5n4CCCCC5)C3)ccnc2c1.
What is the InChIKey of 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is KIKSVNLGPSUYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-2-10-20-23-24-21(26(20)14-5-1)16-7-6-13-25(15-16)19-11-12-22-18-9-4-3-8-17(18)19/h3-4,8-9,11-12,16H,1-2,5-7,10,13-15H2.
What are the key properties of 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 347.47 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 75370498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).