2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol

C25H25NO — CID 136743185

IUPAC2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol
SMILESCC1(C)[C@@H]2C[C@H]1[C@@H](Cc1ccccc1)c1nc(-c3ccccc3O)ccc12
InChIInChI=1S/C25H25NO/c1-25(2)20-15-21(25)19(14-16-8-4-3-5-9-16)24-17(20)12-13-22(26-24)18-10-6-7-11-23(18)27/h3-13,19-21,27H,14-15H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyWMDYNTIJZREELT-NJYVYQBISA-N
MW355.48 g/mol
LogP5.92
Rot. Bonds3

About 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol

2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol (PubChem CID 136743185) has the molecular formula C25H25NO and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol.

Molecular Properties

Compound Name2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol
PubChem CID136743185
Molecular FormulaC25H25NO
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol
SMILESCC1(C)[C@@H]2C[C@H]1[C@@H](Cc1ccccc1)c1nc(-c3ccccc3O)ccc12
InChIInChI=1S/C25H25NO/c1-25(2)20-15-21(25)19(14-16-8-4-3-5-9-16)24-17(20)12-13-22(26-24)18-10-6-7-11-23(18)27/h3-13,19-21,27H,14-15H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyWMDYNTIJZREELT-NJYVYQBISA-N
XLogP5.92
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol?
The IUPAC name of 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol (CID 136743185) is 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol.
What is the SMILES notation for 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol?
The canonical SMILES for 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol is CC1(C)[C@@H]2C[C@H]1[C@@H](Cc1ccccc1)c1nc(-c3ccccc3O)ccc12.
What is the InChIKey of 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol?
The InChIKey is WMDYNTIJZREELT-NJYVYQBISA-N. The full InChI is InChI=1S/C25H25NO/c1-25(2)20-15-21(25)19(14-16-8-4-3-5-9-16)24-17(20)12-13-22(26-24)18-10-6-7-11-23(18)27/h3-13,19-21,27H,14-15H2,1-2H3/t19-,20-,21+/m1/s1.
What are the key properties of 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol?
2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol has a molecular weight of 355.48 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,8R,9S)-8-benzyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]phenol is sourced from PubChem (CID 136743185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).