(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone

C15H24N4O2 — CID 81107942

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCCc1nc(C(=O)N2CCC3(O)CCCCC3C2)n[nH]1
InChIInChI=1S/C15H24N4O2/c1-2-5-12-16-13(18-17-12)14(20)19-9-8-15(21)7-4-3-6-11(15)10-19/h11,21H,2-10H2,1H3,(H,16,17,18)
InChIKeyCPPLLDMPUZBPLO-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.52
Rot. Bonds3

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 81107942) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID81107942
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCCc1nc(C(=O)N2CCC3(O)CCCCC3C2)n[nH]1
InChIInChI=1S/C15H24N4O2/c1-2-5-12-16-13(18-17-12)14(20)19-9-8-15(21)7-4-3-6-11(15)10-19/h11,21H,2-10H2,1H3,(H,16,17,18)
InChIKeyCPPLLDMPUZBPLO-UHFFFAOYSA-N
XLogP1.52
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone (CID 81107942) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone is CCCc1nc(C(=O)N2CCC3(O)CCCCC3C2)n[nH]1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is CPPLLDMPUZBPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-2-5-12-16-13(18-17-12)14(20)19-9-8-15(21)7-4-3-6-11(15)10-19/h11,21H,2-10H2,1H3,(H,16,17,18).
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 292.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 81107942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).