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

C25H33NO — CID 11674973

IUPAC3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol
SMILESC[C@]12CCCC[C@@]1(c1cccc(O)c1)CCN(CCCc1ccccc1)C2
InChIInChI=1S/C25H33NO/c1-24-14-5-6-15-25(24,22-12-7-13-23(27)19-22)16-18-26(20-24)17-8-11-21-9-3-2-4-10-21/h2-4,7,9-10,12-13,19,27H,5-6,8,11,14-18,20H2,1H3/t24-,25+/m1/s1
InChIKeyYVASRVQRZZSUCP-RPBOFIJWSA-N
MW363.55 g/mol
LogP5.55
Rot. Bonds5

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

3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol (PubChem CID 11674973) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is 3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol.

Molecular Properties

Compound Name3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol
PubChem CID11674973
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol
SMILESC[C@]12CCCC[C@@]1(c1cccc(O)c1)CCN(CCCc1ccccc1)C2
InChIInChI=1S/C25H33NO/c1-24-14-5-6-15-25(24,22-12-7-13-23(27)19-22)16-18-26(20-24)17-8-11-21-9-3-2-4-10-21/h2-4,7,9-10,12-13,19,27H,5-6,8,11,14-18,20H2,1H3/t24-,25+/m1/s1
InChIKeyYVASRVQRZZSUCP-RPBOFIJWSA-N
XLogP5.55
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.55
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-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol?
The IUPAC name of 3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol (CID 11674973) is 3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol.
What is the SMILES notation for 3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol?
The canonical SMILES for 3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol is C[C@]12CCCC[C@@]1(c1cccc(O)c1)CCN(CCCc1ccccc1)C2.
What is the InChIKey of 3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol?
The InChIKey is YVASRVQRZZSUCP-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H33NO/c1-24-14-5-6-15-25(24,22-12-7-13-23(27)19-22)16-18-26(20-24)17-8-11-21-9-3-2-4-10-21/h2-4,7,9-10,12-13,19,27H,5-6,8,11,14-18,20H2,1H3/t24-,25+/m1/s1.
What are the key properties of 3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol?
3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol has a molecular weight of 363.55 g/mol, XLogP of 5.55, 5 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-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol is sourced from PubChem (CID 11674973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).