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

C22H25N5O — CID 55488062

IUPACquinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2ccccc2n1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C22H25N5O/c28-22(19-12-11-16-7-3-4-9-18(16)23-19)26-13-6-8-17(15-26)21-25-24-20-10-2-1-5-14-27(20)21/h3-4,7,9,11-12,17H,1-2,5-6,8,10,13-15H2
InChIKeyCYBINMMFTUEYPO-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.57
Rot. Bonds2

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

quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 55488062) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namequinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID55488062
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Namequinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2ccccc2n1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C22H25N5O/c28-22(19-12-11-16-7-3-4-9-18(16)23-19)26-13-6-8-17(15-26)21-25-24-20-10-2-1-5-14-27(20)21/h3-4,7,9,11-12,17H,1-2,5-6,8,10,13-15H2
InChIKeyCYBINMMFTUEYPO-UHFFFAOYSA-N
XLogP3.57
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
1H-indol-2-yl-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 51933582
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
(2-fluorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 75870704
(3R)-1-(quinoline-2-carbonyl)piperidine-3-carboxylic acid
CID 30121810
1-(quinoline-2-carbonyl)piperidine-3-carboxylic acid
CID 16792484
(3-phenylazepan-1-yl)-quinolin-2-ylmethanone
CID 90608386
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281
[(3R)-3-aminopiperidin-1-yl]-quinolin-2-ylmethanone
CID 102978482
(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 25332419

Frequently Asked Questions

What is the IUPAC name of quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of 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) is quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is O=C(c1ccc2ccccc2n1)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is CYBINMMFTUEYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c28-22(19-12-11-16-7-3-4-9-18(16)23-19)26-13-6-8-17(15-26)21-25-24-20-10-2-1-5-14-27(20)21/h3-4,7,9,11-12,17H,1-2,5-6,8,10,13-15H2.
What are the key properties of quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 375.48 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 55488062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).