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

C25H33NO — CID 70604953

IUPAC3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
SMILESCc1ccc(C(C)N2CCC3(c4cccc(O)c4)CC(C)CCC3C2)cc1
InChIInChI=1S/C25H33NO/c1-18-7-10-21(11-8-18)20(3)26-14-13-25(22-5-4-6-24(27)15-22)16-19(2)9-12-23(25)17-26/h4-8,10-11,15,19-20,23,27H,9,12-14,16-17H2,1-3H3
InChIKeySKFOGEULDNQBGY-UHFFFAOYSA-N
MW363.55 g/mol
LogP5.84
Rot. Bonds3

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

3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol (PubChem CID 70604953) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is 3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol.

Molecular Properties

Compound Name3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
PubChem CID70604953
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
SMILESCc1ccc(C(C)N2CCC3(c4cccc(O)c4)CC(C)CCC3C2)cc1
InChIInChI=1S/C25H33NO/c1-18-7-10-21(11-8-18)20(3)26-14-13-25(22-5-4-6-24(27)15-22)16-19(2)9-12-23(25)17-26/h4-8,10-11,15,19-20,23,27H,9,12-14,16-17H2,1-3H3
InChIKeySKFOGEULDNQBGY-UHFFFAOYSA-N
XLogP5.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The IUPAC name of 3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol (CID 70604953) is 3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol.
What is the SMILES notation for 3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The canonical SMILES for 3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol is Cc1ccc(C(C)N2CCC3(c4cccc(O)c4)CC(C)CCC3C2)cc1.
What is the InChIKey of 3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The InChIKey is SKFOGEULDNQBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO/c1-18-7-10-21(11-8-18)20(3)26-14-13-25(22-5-4-6-24(27)15-22)16-19(2)9-12-23(25)17-26/h4-8,10-11,15,19-20,23,27H,9,12-14,16-17H2,1-3H3.
What are the key properties of 3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol has a molecular weight of 363.55 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-[1-(4-methylphenyl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol is sourced from PubChem (CID 70604953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).