[(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol

C28H31NO2 — CID 67695399

IUPAC[(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol
SMILESCc1cc(C)cc(CO[C@@H]2[C@H]3CCN(C3)[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H31NO2/c1-20-15-21(2)17-22(16-20)19-31-26-23-13-14-29(18-23)27(26)28(30,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,15-17,23,26-27,30H,13-14,18-19H2,1-2H3/t23-,26+,27-/m0/s1
InChIKeyVTFDUSAKVWDVJK-RNJDCESWSA-N
MW413.56 g/mol
LogP4.83
Rot. Bonds6

About [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol

[(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol (PubChem CID 67695399) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol
PubChem CID67695399
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name[(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol
SMILESCc1cc(C)cc(CO[C@@H]2[C@H]3CCN(C3)[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H31NO2/c1-20-15-21(2)17-22(16-20)19-31-26-23-13-14-29(18-23)27(26)28(30,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,15-17,23,26-27,30H,13-14,18-19H2,1-2H3/t23-,26+,27-/m0/s1
InChIKeyVTFDUSAKVWDVJK-RNJDCESWSA-N
XLogP4.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol?
The IUPAC name of [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol (CID 67695399) is [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol.
What is the SMILES notation for [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol?
The canonical SMILES for [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol is Cc1cc(C)cc(CO[C@@H]2[C@H]3CCN(C3)[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol?
The InChIKey is VTFDUSAKVWDVJK-RNJDCESWSA-N. The full InChI is InChI=1S/C28H31NO2/c1-20-15-21(2)17-22(16-20)19-31-26-23-13-14-29(18-23)27(26)28(30,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,15-17,23,26-27,30H,13-14,18-19H2,1-2H3/t23-,26+,27-/m0/s1.
What are the key properties of [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol?
[(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol has a molecular weight of 413.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol is sourced from PubChem (CID 67695399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).