(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol

C21H32N2O2 — CID 137343050

IUPAC(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESO[C@@H]1C[C@@H]2CN(Cc3ccccc3OCCCN3CCCCC3)C[C@@H]21
InChIInChI=1S/C21H32N2O2/c24-20-13-18-15-23(16-19(18)20)14-17-7-2-3-8-21(17)25-12-6-11-22-9-4-1-5-10-22/h2-3,7-8,18-20,24H,1,4-6,9-16H2/t18-,19+,20-/m1/s1
InChIKeyOWUPGDDJYATANN-HSALFYBXSA-N
MW344.50 g/mol
LogP2.75
Rot. Bonds7

About (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 137343050) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID137343050
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESO[C@@H]1C[C@@H]2CN(Cc3ccccc3OCCCN3CCCCC3)C[C@@H]21
InChIInChI=1S/C21H32N2O2/c24-20-13-18-15-23(16-19(18)20)14-17-7-2-3-8-21(17)25-12-6-11-22-9-4-1-5-10-22/h2-3,7-8,18-20,24H,1,4-6,9-16H2/t18-,19+,20-/m1/s1
InChIKeyOWUPGDDJYATANN-HSALFYBXSA-N
XLogP2.75
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 77088681
(3aS,6aR)-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
CID 154919955
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99941786
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-3-amine
CID 99930601
(1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137342988
1-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]methyl]azetidin-3-ol
CID 99933820
2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 137338739
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919057
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 137343050) is (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol is O[C@@H]1C[C@@H]2CN(Cc3ccccc3OCCCN3CCCCC3)C[C@@H]21.
What is the InChIKey of (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is OWUPGDDJYATANN-HSALFYBXSA-N. The full InChI is InChI=1S/C21H32N2O2/c24-20-13-18-15-23(16-19(18)20)14-17-7-2-3-8-21(17)25-12-6-11-22-9-4-1-5-10-22/h2-3,7-8,18-20,24H,1,4-6,9-16H2/t18-,19+,20-/m1/s1.
What are the key properties of (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 344.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 137343050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).