(1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol

C26H34N2O — CID 127048369

IUPAC(1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol
SMILESO[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H34N2O/c29-26-15-24-18-28(17-20-7-3-1-4-8-20)25(26)19-27(24)16-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h2,5-6,9-14,20,24-26,29H,1,3-4,7-8,15-19H2/t24-,25+,26+/m0/s1
InChIKeyIXTSJHJQHRFZQZ-JIMJEQGWSA-N
MW390.57 g/mol
LogP4.55
Rot. Bonds5

About (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol

(1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol (PubChem CID 127048369) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol.

Molecular Properties

Compound Name(1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol
PubChem CID127048369
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name(1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol
SMILESO[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H34N2O/c29-26-15-24-18-28(17-20-7-3-1-4-8-20)25(26)19-27(24)16-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h2,5-6,9-14,20,24-26,29H,1,3-4,7-8,15-19H2/t24-,25+,26+/m0/s1
InChIKeyIXTSJHJQHRFZQZ-JIMJEQGWSA-N
XLogP4.55
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol?
The IUPAC name of (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol (CID 127048369) is (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol.
What is the SMILES notation for (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol?
The canonical SMILES for (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol is O[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol?
The InChIKey is IXTSJHJQHRFZQZ-JIMJEQGWSA-N. The full InChI is InChI=1S/C26H34N2O/c29-26-15-24-18-28(17-20-7-3-1-4-8-20)25(26)19-27(24)16-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h2,5-6,9-14,20,24-26,29H,1,3-4,7-8,15-19H2/t24-,25+,26+/m0/s1.
What are the key properties of (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol?
(1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol has a molecular weight of 390.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R)-2-(cyclohexylmethyl)-5-[(4-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-7-ol is sourced from PubChem (CID 127048369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).