2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one

C19H23N3O4 — CID 56723869

IUPAC2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one
SMILESO=C(Cn1nc(-c2ccco2)ccc1=O)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C19H23N3O4/c23-17-7-6-15(16-5-3-11-26-16)20-22(17)13-18(24)21-10-9-19(25)8-2-1-4-14(19)12-21/h3,5-7,11,14,25H,1-2,4,8-10,12-13H2/t14-,19-/m0/s1
InChIKeyJPARRBBIBLFFGL-LIRRHRJNSA-N
MW357.41 g/mol
LogP1.66
Rot. Bonds3

About 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one

2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one (PubChem CID 56723869) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one
PubChem CID56723869
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one
SMILESO=C(Cn1nc(-c2ccco2)ccc1=O)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C19H23N3O4/c23-17-7-6-15(16-5-3-11-26-16)20-22(17)13-18(24)21-10-9-19(25)8-2-1-4-14(19)12-21/h3,5-7,11,14,25H,1-2,4,8-10,12-13H2/t14-,19-/m0/s1
InChIKeyJPARRBBIBLFFGL-LIRRHRJNSA-N
XLogP1.66
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one?
The IUPAC name of 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one (CID 56723869) is 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one.
What is the SMILES notation for 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one?
The canonical SMILES for 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one is O=C(Cn1nc(-c2ccco2)ccc1=O)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one?
The InChIKey is JPARRBBIBLFFGL-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-17-7-6-15(16-5-3-11-26-16)20-22(17)13-18(24)21-10-9-19(25)8-2-1-4-14(19)12-21/h3,5-7,11,14,25H,1-2,4,8-10,12-13H2/t14-,19-/m0/s1.
What are the key properties of 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one?
2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one has a molecular weight of 357.41 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one is sourced from PubChem (CID 56723869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).