2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one

C15H19Cl2N3O2 — CID 9492181

IUPAC2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H19Cl2N3O2/c16-12-7-18-20(15(22)14(12)17)9-13(21)19-6-5-10-3-1-2-4-11(10)8-19/h7,10-11H,1-6,8-9H2/t10-,11+/m0/s1
InChIKeyXBOGJRISYVZXHD-WDEREUQCSA-N
MW344.24 g/mol
LogP2.59
Rot. Bonds2

About 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one

2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one (PubChem CID 9492181) has the molecular formula C15H19Cl2N3O2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
PubChem CID9492181
Molecular FormulaC15H19Cl2N3O2
Molecular Weight344.24 g/mol
Exact Mass343.09
IUPAC Name2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H19Cl2N3O2/c16-12-7-18-20(15(22)14(12)17)9-13(21)19-6-5-10-3-1-2-4-11(10)8-19/h7,10-11H,1-6,8-9H2/t10-,11+/m0/s1
InChIKeyXBOGJRISYVZXHD-WDEREUQCSA-N
XLogP2.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 2585147
4,5-dichloro-2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 2585151
4,5-dichloro-2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 2585156
4,5-Dichloro-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 4810064
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 9492179
2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 9492180
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 9492182
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 18776705
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 133728400

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one (CID 9492181) is 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one is O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The InChIKey is XBOGJRISYVZXHD-WDEREUQCSA-N. The full InChI is InChI=1S/C15H19Cl2N3O2/c16-12-7-18-20(15(22)14(12)17)9-13(21)19-6-5-10-3-1-2-4-11(10)8-19/h7,10-11H,1-6,8-9H2/t10-,11+/m0/s1.
What are the key properties of 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one?
2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one has a molecular weight of 344.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 9492181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).