(S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C31H30N2O — CID 70683572

IUPAC(S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CCN1C[C@@H]2/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H30N2O/c34-31(28-16-18-32-29-9-5-4-8-27(28)29)30-20-25-17-19-33(30)21-26(25)15-12-22-10-13-24(14-11-22)23-6-2-1-3-7-23/h1-16,18,25-26,30-31,34H,17,19-21H2/b15-12+/t25-,26-,30+,31-/m0/s1
InChIKeyXAKLQPBPGWOSGA-SERPZFNSSA-N
MW446.59 g/mol
LogP6.36
Rot. Bonds5

About (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

(S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 70683572) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

Compound Name(S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
PubChem CID70683572
Molecular FormulaC31H30N2O
Molecular Weight446.59 g/mol
Exact Mass446.24
IUPAC Name(S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CCN1C[C@@H]2/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H30N2O/c34-31(28-16-18-32-29-9-5-4-8-27(28)29)30-20-25-17-19-33(30)21-26(25)15-12-22-10-13-24(14-11-22)23-6-2-1-3-7-23/h1-16,18,25-26,30-31,34H,17,19-21H2/b15-12+/t25-,26-,30+,31-/m0/s1
InChIKeyXAKLQPBPGWOSGA-SERPZFNSSA-N
XLogP6.36
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The IUPAC name of (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 70683572) is (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.
What is the SMILES notation for (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The canonical SMILES for (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is O[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CCN1C[C@@H]2/C=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The InChIKey is XAKLQPBPGWOSGA-SERPZFNSSA-N. The full InChI is InChI=1S/C31H30N2O/c34-31(28-16-18-32-29-9-5-4-8-27(28)29)30-20-25-17-19-33(30)21-26(25)15-12-22-10-13-24(14-11-22)23-6-2-1-3-7-23/h1-16,18,25-26,30-31,34H,17,19-21H2/b15-12+/t25-,26-,30+,31-/m0/s1.
What are the key properties of (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
(S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 446.59 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 70683572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).