3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one

C14H19N3O3 — CID 81097855

IUPAC3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H19N3O3/c18-12-5-4-11(15-16-12)13(19)17-8-7-14(20)6-2-1-3-10(14)9-17/h4-5,10,20H,1-3,6-9H2,(H,16,18)
InChIKeyPEUVCCDGSNKGBL-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.54
Rot. Bonds1

About 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one

3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one (PubChem CID 81097855) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one
PubChem CID81097855
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H19N3O3/c18-12-5-4-11(15-16-12)13(19)17-8-7-14(20)6-2-1-3-10(14)9-17/h4-5,10,20H,1-3,6-9H2,(H,16,18)
InChIKeyPEUVCCDGSNKGBL-UHFFFAOYSA-N
XLogP0.54
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one (CID 81097855) is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one?
The InChIKey is PEUVCCDGSNKGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-12-5-4-11(15-16-12)13(19)17-8-7-14(20)6-2-1-3-10(14)9-17/h4-5,10,20H,1-3,6-9H2,(H,16,18).
What are the key properties of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one?
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one has a molecular weight of 277.32 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one is sourced from PubChem (CID 81097855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).