(S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol

C22H23NO — CID 101268284

IUPAC(S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESO[C@@H](c1c2ccccc2cc2ccccc12)[C@H]1CC2CCN1CC2
InChIInChI=1S/C22H23NO/c24-22(20-13-15-9-11-23(20)12-10-15)21-18-7-3-1-5-16(18)14-17-6-2-4-8-19(17)21/h1-8,14-15,20,22,24H,9-13H2/t20-,22-/m1/s1
InChIKeyBKWPTCQCXMBQNG-IFMALSPDSA-N
MW317.43 g/mol
LogP4.51
Rot. Bonds2

About (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol

(S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 101268284) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name(S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID101268284
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name(S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESO[C@@H](c1c2ccccc2cc2ccccc12)[C@H]1CC2CCN1CC2
InChIInChI=1S/C22H23NO/c24-22(20-13-15-9-11-23(20)12-10-15)21-18-7-3-1-5-16(18)14-17-6-2-4-8-19(17)21/h1-8,14-15,20,22,24H,9-13H2/t20-,22-/m1/s1
InChIKeyBKWPTCQCXMBQNG-IFMALSPDSA-N
XLogP4.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 101268284) is (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol is O[C@@H](c1c2ccccc2cc2ccccc12)[C@H]1CC2CCN1CC2.
What is the InChIKey of (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is BKWPTCQCXMBQNG-IFMALSPDSA-N. The full InChI is InChI=1S/C22H23NO/c24-22(20-13-15-9-11-23(20)12-10-15)21-18-7-3-1-5-16(18)14-17-6-2-4-8-19(17)21/h1-8,14-15,20,22,24H,9-13H2/t20-,22-/m1/s1.
What are the key properties of (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
(S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 317.43 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-anthracen-9-yl-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 101268284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).