(R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol

C32H32N2O2 — CID 70687788

IUPAC(R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCOc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4/C=C/c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C32H32N2O2/c1-36-27-13-14-30-29(20-27)28(15-17-33-30)32(35)31-19-25-16-18-34(31)21-26(25)12-9-22-7-10-24(11-8-22)23-5-3-2-4-6-23/h2-15,17,20,25-26,31-32,35H,16,18-19,21H2,1H3/b12-9+/t25-,26+,31-,32-/m1/s1
InChIKeyPSZJAQJZOUGQLL-XAAPVJJWSA-N
MW476.62 g/mol
LogP6.37
Rot. Bonds6

About (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol

(R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 70687788) has the molecular formula C32H32N2O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name(R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID70687788
Molecular FormulaC32H32N2O2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Name(R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCOc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4/C=C/c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C32H32N2O2/c1-36-27-13-14-30-29(20-27)28(15-17-33-30)32(35)31-19-25-16-18-34(31)21-26(25)12-9-22-7-10-24(11-8-22)23-5-3-2-4-6-23/h2-15,17,20,25-26,31-32,35H,16,18-19,21H2,1H3/b12-9+/t25-,26+,31-,32-/m1/s1
InChIKeyPSZJAQJZOUGQLL-XAAPVJJWSA-N
XLogP6.37
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 70687788) is (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is COc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4/C=C/c3ccc(-c4ccccc4)cc3)c2c1.
What is the InChIKey of (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is PSZJAQJZOUGQLL-XAAPVJJWSA-N. The full InChI is InChI=1S/C32H32N2O2/c1-36-27-13-14-30-29(20-27)28(15-17-33-30)32(35)31-19-25-16-18-34(31)21-26(25)12-9-22-7-10-24(11-8-22)23-5-3-2-4-6-23/h2-15,17,20,25-26,31-32,35H,16,18-19,21H2,1H3/b12-9+/t25-,26+,31-,32-/m1/s1.
What are the key properties of (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
(R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 476.62 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 70687788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).