1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone

C26H33NO2 — CID 70613163

IUPAC1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone
SMILESCOc1cccc(C23CCN(C(=O)Cc4ccc(C)cc4)CC2CCC(C)C3)c1
InChIInChI=1S/C26H33NO2/c1-19-7-10-21(11-8-19)15-25(28)27-14-13-26(17-20(2)9-12-23(26)18-27)22-5-4-6-24(16-22)29-3/h4-8,10-11,16,20,23H,9,12-15,17-18H2,1-3H3
InChIKeyHKNMIBQWLLRVDR-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.15
Rot. Bonds4

About 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone

1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone (PubChem CID 70613163) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone
PubChem CID70613163
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone
SMILESCOc1cccc(C23CCN(C(=O)Cc4ccc(C)cc4)CC2CCC(C)C3)c1
InChIInChI=1S/C26H33NO2/c1-19-7-10-21(11-8-19)15-25(28)27-14-13-26(17-20(2)9-12-23(26)18-27)22-5-4-6-24(16-22)29-3/h4-8,10-11,16,20,23H,9,12-15,17-18H2,1-3H3
InChIKeyHKNMIBQWLLRVDR-UHFFFAOYSA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone (CID 70613163) is 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone is COc1cccc(C23CCN(C(=O)Cc4ccc(C)cc4)CC2CCC(C)C3)c1.
What is the InChIKey of 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is HKNMIBQWLLRVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-19-7-10-21(11-8-19)15-25(28)27-14-13-26(17-20(2)9-12-23(26)18-27)22-5-4-6-24(16-22)29-3/h4-8,10-11,16,20,23H,9,12-15,17-18H2,1-3H3.
What are the key properties of 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone?
1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 391.56 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 70613163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).