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

C19H30N2O — CID 70684338

IUPAC[(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](C)[C@H]21
InChIInChI=1S/C19H30N2O/c1-4-20(5-2)19-17(13-22)16-12-21(14(3)18(16)19)11-15-9-7-6-8-10-15/h6-10,14,16-19,22H,4-5,11-13H2,1-3H3/t14-,16-,17+,18-,19-/m1/s1
InChIKeyQGKCXGBLQBZVNB-IQZDNPOKSA-N
MW302.46 g/mol
LogP2.46
Rot. Bonds6

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

[(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol (PubChem CID 70684338) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
PubChem CID70684338
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name[(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](C)[C@H]21
InChIInChI=1S/C19H30N2O/c1-4-20(5-2)19-17(13-22)16-12-21(14(3)18(16)19)11-15-9-7-6-8-10-15/h6-10,14,16-19,22H,4-5,11-13H2,1-3H3/t14-,16-,17+,18-,19-/m1/s1
InChIKeyQGKCXGBLQBZVNB-IQZDNPOKSA-N
XLogP2.46
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.46
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
2-(1-Benzylpyrrolidin-3-yl)ethanol
CID 3390824
[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 46850462
[(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
[(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(3-vinylbenzyl)pyrrolidin-3-yl]methanol
CID 70745806
[2-Cyclobutyl-8-(4-fluorobenzyl)-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91910425
[2-Cyclobutyl-8-(2,5-difluorobenzyl)-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91921885

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The IUPAC name of [(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol (CID 70684338) is [(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol.
What is the SMILES notation for [(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The canonical SMILES for [(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol is CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](C)[C@H]21.
What is the InChIKey of [(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The InChIKey is QGKCXGBLQBZVNB-IQZDNPOKSA-N. The full InChI is InChI=1S/C19H30N2O/c1-4-20(5-2)19-17(13-22)16-12-21(14(3)18(16)19)11-15-9-7-6-8-10-15/h6-10,14,16-19,22H,4-5,11-13H2,1-3H3/t14-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
[(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol has a molecular weight of 302.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S)-3-benzyl-7-(diethylamino)-2-methyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol is sourced from PubChem (CID 70684338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).