(1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one

C19H25NO3 — CID 155121447

IUPAC(1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one
SMILESCOc1c(O)ccc(C)c1[C@]12CCN(C)[C@H](C)[C@@H]1C=CC(=O)C2
InChIInChI=1S/C19H25NO3/c1-12-5-8-16(22)18(23-4)17(12)19-9-10-20(3)13(2)15(19)7-6-14(21)11-19/h5-8,13,15,22H,9-11H2,1-4H3/t13-,15+,19+/m1/s1
InChIKeyCCGJCHDZDOMYJV-WTANOLMUSA-N
MW315.41 g/mol
LogP2.82
Rot. Bonds2

About (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one

(1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one (PubChem CID 155121447) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name(1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one
PubChem CID155121447
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one
SMILESCOc1c(O)ccc(C)c1[C@]12CCN(C)[C@H](C)[C@@H]1C=CC(=O)C2
InChIInChI=1S/C19H25NO3/c1-12-5-8-16(22)18(23-4)17(12)19-9-10-20(3)13(2)15(19)7-6-14(21)11-19/h5-8,13,15,22H,9-11H2,1-4H3/t13-,15+,19+/m1/s1
InChIKeyCCGJCHDZDOMYJV-WTANOLMUSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one (CID 155121447) is (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one is COc1c(O)ccc(C)c1[C@]12CCN(C)[C@H](C)[C@@H]1C=CC(=O)C2.
What is the InChIKey of (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is CCGJCHDZDOMYJV-WTANOLMUSA-N. The full InChI is InChI=1S/C19H25NO3/c1-12-5-8-16(22)18(23-4)17(12)19-9-10-20(3)13(2)15(19)7-6-14(21)11-19/h5-8,13,15,22H,9-11H2,1-4H3/t13-,15+,19+/m1/s1.
What are the key properties of (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one?
(1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 315.41 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 155121447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).