3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol

C24H31NO — CID 11588319

IUPAC3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol
SMILESC[C@]12CCCC[C@@]1(c1cccc(O)c1)CCN(CCc1ccccc1)C2
InChIInChI=1S/C24H31NO/c1-23-13-5-6-14-24(23,21-10-7-11-22(26)18-21)15-17-25(19-23)16-12-20-8-3-2-4-9-20/h2-4,7-11,18,26H,5-6,12-17,19H2,1H3/t23-,24+/m1/s1
InChIKeyMNOBCLUQTZBJEW-RPWUZVMVSA-N
MW349.52 g/mol
LogP5.16
Rot. Bonds4

About 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol

3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol (PubChem CID 11588319) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol.

Molecular Properties

Compound Name3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol
PubChem CID11588319
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol
SMILESC[C@]12CCCC[C@@]1(c1cccc(O)c1)CCN(CCc1ccccc1)C2
InChIInChI=1S/C24H31NO/c1-23-13-5-6-14-24(23,21-10-7-11-22(26)18-21)15-17-25(19-23)16-12-20-8-3-2-4-9-20/h2-4,7-11,18,26H,5-6,12-17,19H2,1H3/t23-,24+/m1/s1
InChIKeyMNOBCLUQTZBJEW-RPWUZVMVSA-N
XLogP5.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol?
The IUPAC name of 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol (CID 11588319) is 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol.
What is the SMILES notation for 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol?
The canonical SMILES for 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol is C[C@]12CCCC[C@@]1(c1cccc(O)c1)CCN(CCc1ccccc1)C2.
What is the InChIKey of 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol?
The InChIKey is MNOBCLUQTZBJEW-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H31NO/c1-23-13-5-6-14-24(23,21-10-7-11-22(26)18-21)15-17-25(19-23)16-12-20-8-3-2-4-9-20/h2-4,7-11,18,26H,5-6,12-17,19H2,1H3/t23-,24+/m1/s1.
What are the key properties of 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol?
3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol has a molecular weight of 349.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aS)-8a-methyl-2-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol is sourced from PubChem (CID 11588319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).