(2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol

C29H33NO — CID 42612178

IUPAC(2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol
SMILESCN(C)C12C[C@@H](c3ccccc3)C([C@@H](O)[C@@H]1Cc1ccccc1)[C@H](c1ccccc1)C2
InChIInChI=1S/C29H33NO/c1-30(2)29-19-24(22-14-8-4-9-15-22)27(25(20-29)23-16-10-5-11-17-23)28(31)26(29)18-21-12-6-3-7-13-21/h3-17,24-28,31H,18-20H2,1-2H3/t24-,25-,26-,27?,28-,29?/m0/s1
InChIKeyIWKLCEIVNPNNPH-JBOFUENOSA-N
MW411.59 g/mol
LogP5.50
Rot. Bonds5

About (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol

(2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol (PubChem CID 42612178) has the molecular formula C29H33NO and a molecular weight of 411.59 g/mol. Its IUPAC name is (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol.

Molecular Properties

Compound Name(2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol
PubChem CID42612178
Molecular FormulaC29H33NO
Molecular Weight411.59 g/mol
Exact Mass411.26
IUPAC Name(2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol
SMILESCN(C)C12C[C@@H](c3ccccc3)C([C@@H](O)[C@@H]1Cc1ccccc1)[C@H](c1ccccc1)C2
InChIInChI=1S/C29H33NO/c1-30(2)29-19-24(22-14-8-4-9-15-22)27(25(20-29)23-16-10-5-11-17-23)28(31)26(29)18-21-12-6-3-7-13-21/h3-17,24-28,31H,18-20H2,1-2H3/t24-,25-,26-,27?,28-,29?/m0/s1
InChIKeyIWKLCEIVNPNNPH-JBOFUENOSA-N
XLogP5.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol with MolForge

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Related Compounds

(2R,6R,7R)-4-(diethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol
CID 11279529
(1R,2R,3R,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 98598015
(1R,2R,3S,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 124792855
(1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 46842300
1-(3-benzyl-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethanone
CID 19784679
(3-benzyl-2-ethylcyclopentyl)benzene
CID 165353387
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
(2R,6S,7R)-4-(dimethylamino)-2-methyl-6,7-diphenylbicyclo[2.2.2]octan-2-ol
CID 11992127
1-(aminomethyl)-4-benzyl-N,N-dimethylcyclohexan-1-amine
CID 20527639
2-benzyl-4,4-dimethyloxolane
CID 102308399
N,N-dimethyl-2-phenylcyclohexan-1-amine
CID 14946175
(2R,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoline
CID 15312192

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol?
The IUPAC name of (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol (CID 42612178) is (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol.
What is the SMILES notation for (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol?
The canonical SMILES for (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol is CN(C)C12C[C@@H](c3ccccc3)C([C@@H](O)[C@@H]1Cc1ccccc1)[C@H](c1ccccc1)C2.
What is the InChIKey of (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol?
The InChIKey is IWKLCEIVNPNNPH-JBOFUENOSA-N. The full InChI is InChI=1S/C29H33NO/c1-30(2)29-19-24(22-14-8-4-9-15-22)27(25(20-29)23-16-10-5-11-17-23)28(31)26(29)18-21-12-6-3-7-13-21/h3-17,24-28,31H,18-20H2,1-2H3/t24-,25-,26-,27?,28-,29?/m0/s1.
What are the key properties of (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol?
(2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol has a molecular weight of 411.59 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R,7R)-3-benzyl-4-(dimethylamino)-6,7-diphenylbicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 42612178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).