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

C22H27N3O4 — CID 95395468

IUPAC2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(CC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)n2)c1
InChIInChI=1S/C22H27N3O4/c1-29-18-7-4-5-16(13-18)19-8-9-20(26)25(23-19)15-21(27)24-12-11-22(28)10-3-2-6-17(22)14-24/h4-5,7-9,13,17,28H,2-3,6,10-12,14-15H2,1H3/t17-,22-/m1/s1
InChIKeyIXIJOARXSOTPCI-VGOFRKELSA-N
MW397.48 g/mol
LogP2.07
Rot. Bonds4

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

2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one (PubChem CID 95395468) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one
PubChem CID95395468
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(CC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)n2)c1
InChIInChI=1S/C22H27N3O4/c1-29-18-7-4-5-16(13-18)19-8-9-20(26)25(23-19)15-21(27)24-12-11-22(28)10-3-2-6-17(22)14-24/h4-5,7-9,13,17,28H,2-3,6,10-12,14-15H2,1H3/t17-,22-/m1/s1
InChIKeyIXIJOARXSOTPCI-VGOFRKELSA-N
XLogP2.07
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 95390024
2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 56723883
6-(3-methoxyphenyl)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 52902771
2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 95395581
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 51052238
ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 7664984
N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665039
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3224469
N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 7011417
N-(2,3-dihydro-1H-inden-2-yl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51044455

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one (CID 95395468) is 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one is COc1cccc(-c2ccc(=O)n(CC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)n2)c1.
What is the InChIKey of 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The InChIKey is IXIJOARXSOTPCI-VGOFRKELSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-29-18-7-4-5-16(13-18)19-8-9-20(26)25(23-19)15-21(27)24-12-11-22(28)10-3-2-6-17(22)14-24/h4-5,7-9,13,17,28H,2-3,6,10-12,14-15H2,1H3/t17-,22-/m1/s1.
What are the key properties of 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one?
2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one has a molecular weight of 397.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 95395468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).