[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol

C24H32N2O — CID 46850462

IUPAC[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]21
InChIInChI=1S/C24H32N2O/c1-3-25(4-2)24-21(17-27)20-16-26(15-18-11-7-5-8-12-18)23(22(20)24)19-13-9-6-10-14-19/h5-14,20-24,27H,3-4,15-17H2,1-2H3/t20-,21+,22+,23-,24-/m0/s1
InChIKeySEVLDDAIFKZMCD-JTKSJCOOSA-N
MW364.53 g/mol
LogP3.81
Rot. Bonds7

About [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol

[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol (PubChem CID 46850462) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
PubChem CID46850462
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]21
InChIInChI=1S/C24H32N2O/c1-3-25(4-2)24-21(17-27)20-16-26(15-18-11-7-5-8-12-18)23(22(20)24)19-13-9-6-10-14-19/h5-14,20-24,27H,3-4,15-17H2,1-2H3/t20-,21+,22+,23-,24-/m0/s1
InChIKeySEVLDDAIFKZMCD-JTKSJCOOSA-N
XLogP3.81
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R,5R,6R,7R)-3-benzyl-2-phenyl-7-pyrrolidin-1-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 46850464
[(1R,2S,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70686493
[(1R,2S,5S,6S,7S)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70686495
[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70690652
[(1S,2R,5R,6R,7R)-3-benzyl-2-phenyl-7-piperidin-1-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70690653
[(1R,2S,5S,6S,7S)-3-benzyl-2-phenyl-7-pyrrolidin-1-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70692801
[(1R,2S,5S,6S,7S)-3-benzyl-2-phenyl-7-piperidin-1-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70696888
[(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70684338
[(1R,2S,5R,6R,7R)-3-benzyl-2-methyl-7-pyrrolidin-1-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70684339
[(1S,2R,5S,6S,7S)-3-benzyl-2-methyl-7-pyrrolidin-1-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70686494
[(1R,2S,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 70690651
(2-Benzyl-8-cyclobutyl-2,8-diazaspiro[4.5]dec-4-yl)methanol
CID 91921735

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The IUPAC name of [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol (CID 46850462) is [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol.
What is the SMILES notation for [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The canonical SMILES for [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol is CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]21.
What is the InChIKey of [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The InChIKey is SEVLDDAIFKZMCD-JTKSJCOOSA-N. The full InChI is InChI=1S/C24H32N2O/c1-3-25(4-2)24-21(17-27)20-16-26(15-18-11-7-5-8-12-18)23(22(20)24)19-13-9-6-10-14-19/h5-14,20-24,27H,3-4,15-17H2,1-2H3/t20-,21+,22+,23-,24-/m0/s1.
What are the key properties of [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol has a molecular weight of 364.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol is sourced from PubChem (CID 46850462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).