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

C23H31N3O — CID 70692802

IUPAC[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccn3)[C@@H]21
InChIInChI=1S/C23H31N3O/c1-3-25(4-2)22-19(16-27)18-15-26(14-17-10-6-5-7-11-17)23(21(18)22)20-12-8-9-13-24-20/h5-13,18-19,21-23,27H,3-4,14-16H2,1-2H3/t18-,19+,21-,22-,23-/m0/s1
InChIKeyYXLCOBLTAWMMRS-HUMDQVGNSA-N
MW365.52 g/mol
LogP3.20
Rot. Bonds7

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

[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol (PubChem CID 70692802) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
PubChem CID70692802
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccn3)[C@@H]21
InChIInChI=1S/C23H31N3O/c1-3-25(4-2)22-19(16-27)18-15-26(14-17-10-6-5-7-11-17)23(21(18)22)20-12-8-9-13-24-20/h5-13,18-19,21-23,27H,3-4,14-16H2,1-2H3/t18-,19+,21-,22-,23-/m0/s1
InChIKeyYXLCOBLTAWMMRS-HUMDQVGNSA-N
XLogP3.20
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The IUPAC name of [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol (CID 70692802) is [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-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-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The canonical SMILES for [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol is CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccn3)[C@@H]21.
What is the InChIKey of [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The InChIKey is YXLCOBLTAWMMRS-HUMDQVGNSA-N. The full InChI is InChI=1S/C23H31N3O/c1-3-25(4-2)22-19(16-27)18-15-26(14-17-10-6-5-7-11-17)23(21(18)22)20-12-8-9-13-24-20/h5-13,18-19,21-23,27H,3-4,14-16H2,1-2H3/t18-,19+,21-,22-,23-/m0/s1.
What are the key properties of [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
[(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol has a molecular weight of 365.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7R)-3-benzyl-7-(diethylamino)-2-pyridin-2-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol is sourced from PubChem (CID 70692802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).