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

C19H25N5O — CID 56889883

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H25N5O/c25-19(8-9-22-14-20-21-15-22)23-11-6-18(7-12-23)24-10-5-16-3-1-2-4-17(16)13-24/h1-4,14-15,18H,5-13H2
InChIKeyLCKOETBRBVKZLQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.72
Rot. Bonds4

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (PubChem CID 56889883) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
PubChem CID56889883
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H25N5O/c25-19(8-9-22-14-20-21-15-22)23-11-6-18(7-12-23)24-10-5-16-3-1-2-4-17(16)13-24/h1-4,14-15,18H,5-13H2
InChIKeyLCKOETBRBVKZLQ-UHFFFAOYSA-N
XLogP1.72
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one with MolForge

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Related Compounds

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
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
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-morpholin-2-ylethanone
CID 70726575
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
CID 125176819
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 56908568
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 109015672
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 56911536
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
CID 121153492
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (CID 56889883) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is O=C(CCn1cnnc1)N1CCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is LCKOETBRBVKZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c25-19(8-9-22-14-20-21-15-22)23-11-6-18(7-12-23)24-10-5-16-3-1-2-4-17(16)13-24/h1-4,14-15,18H,5-13H2.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 339.44 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 56889883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).