3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one

C19H24ClN5O — CID 56883021

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H24ClN5O/c20-19-21-17(22-23-19)5-6-18(26)24-11-8-16(9-12-24)25-10-7-14-3-1-2-4-15(14)13-25/h1-4,16H,5-13H2,(H,21,22,23)
InChIKeyFJYYKQPTTKQFFV-UHFFFAOYSA-N
MW373.89 g/mol
LogP2.44
Rot. Bonds4

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 56883021) has the molecular formula C19H24ClN5O and a molecular weight of 373.89 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
PubChem CID56883021
Molecular FormulaC19H24ClN5O
Molecular Weight373.89 g/mol
Exact Mass373.17
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H24ClN5O/c20-19-21-17(22-23-19)5-6-18(26)24-11-8-16(9-12-24)25-10-7-14-3-1-2-4-15(14)13-25/h1-4,16H,5-13H2,(H,21,22,23)
InChIKeyFJYYKQPTTKQFFV-UHFFFAOYSA-N
XLogP2.44
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 96573701
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 56889883
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 56913865
(6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 155109003
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one
CID 126435881
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 70706175
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 164690772
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-morpholin-2-ylethanone
CID 70726575
(6-chloro-2-cyclopropylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 155120452
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one (CID 56883021) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one is O=C(CCc1nc(Cl)n[nH]1)N1CCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is FJYYKQPTTKQFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O/c20-19-21-17(22-23-19)5-6-18(26)24-11-8-16(9-12-24)25-10-7-14-3-1-2-4-15(14)13-25/h1-4,16H,5-13H2,(H,21,22,23).
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 373.89 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56883021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).