3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C16H21N5O — CID 18157985

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1ccnc2nc(C(=O)N3CCCC4CCCCC43)nn12
InChIInChI=1S/C16H21N5O/c1-11-8-9-17-16-18-14(19-21(11)16)15(22)20-10-4-6-12-5-2-3-7-13(12)20/h8-9,12-13H,2-7,10H2,1H3
InChIKeyXLPDBZIOQQLLON-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.23
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 18157985) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID18157985
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1ccnc2nc(C(=O)N3CCCC4CCCCC43)nn12
InChIInChI=1S/C16H21N5O/c1-11-8-9-17-16-18-14(19-21(11)16)15(22)20-10-4-6-12-5-2-3-7-13(12)20/h8-9,12-13H,2-7,10H2,1H3
InChIKeyXLPDBZIOQQLLON-UHFFFAOYSA-N
XLogP2.23
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone with MolForge

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Related Compounds

[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 95606290
(2S,3aS,7aS)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124699025
[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 98790716
[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 98790718
[(2S)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 98790717
[(3R)-3-hydroxypyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 66261903
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 43050422
N-cyclohexyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 18150434
N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 104956921
[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 95978646
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 94031142
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9489639

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 18157985) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is Cc1ccnc2nc(C(=O)N3CCCC4CCCCC43)nn12.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is XLPDBZIOQQLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11-8-9-17-16-18-14(19-21(11)16)15(22)20-10-4-6-12-5-2-3-7-13(12)20/h8-9,12-13H,2-7,10H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 299.38 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 18157985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).