4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one

C18H25NO3 — CID 143012462

IUPAC4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCOc1ccc(C)c(C23CCNC(C)C2CCC(=O)C3)c1O
InChIInChI=1S/C18H25NO3/c1-11-4-7-15(22-3)17(21)16(11)18-8-9-19-12(2)14(18)6-5-13(20)10-18/h4,7,12,14,19,21H,5-6,8-10H2,1-3H3
InChIKeyYWANOIJXDRSHJY-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.70
Rot. Bonds2

About 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one

4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one (PubChem CID 143012462) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one.

Molecular Properties

Compound Name4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one
PubChem CID143012462
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCOc1ccc(C)c(C23CCNC(C)C2CCC(=O)C3)c1O
InChIInChI=1S/C18H25NO3/c1-11-4-7-15(22-3)17(21)16(11)18-8-9-19-12(2)14(18)6-5-13(20)10-18/h4,7,12,14,19,21H,5-6,8-10H2,1-3H3
InChIKeyYWANOIJXDRSHJY-UHFFFAOYSA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one with MolForge

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CID 9861678
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CID 1403659
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Frequently Asked Questions

What is the IUPAC name of 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one?
The IUPAC name of 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one (CID 143012462) is 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one.
What is the SMILES notation for 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one?
The canonical SMILES for 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one is COc1ccc(C)c(C23CCNC(C)C2CCC(=O)C3)c1O.
What is the InChIKey of 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one?
The InChIKey is YWANOIJXDRSHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-4-7-15(22-3)17(21)16(11)18-8-9-19-12(2)14(18)6-5-13(20)10-18/h4,7,12,14,19,21H,5-6,8-10H2,1-3H3.
What are the key properties of 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one?
4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one has a molecular weight of 303.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one is sourced from PubChem (CID 143012462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).