(2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C35H36N2O4 — CID 131717639

About (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

(2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 131717639) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 131717639
• Molecular Formula: C35H36N2O4
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.27
• IUPAC Name: (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
• InChI: InChI=1S/C19H22N2O.C16H14O3/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-7,9,13-14,18-19,22H,1,8,10-12H2;2-11H,1H3,(H,18,19)/t13-,14-,18-,19+;11-/m00/s1
• InChIKey: DSTZFBXCDYYOPH-DTROSVQXSA-N
• XLogP: 6.27
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 131717639) is (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

What is the SMILES notation for (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The canonical SMILES for (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1.

What is the InChIKey of (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The InChIKey is DSTZFBXCDYYOPH-DTROSVQXSA-N. The full InChI is InChI=1S/C19H22N2O.C16H14O3/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-7,9,13-14,18-19,22H,1,8,10-12H2;2-11H,1H3,(H,18,19)/t13-,14-,18-,19+;11-/m00/s1.

What are the key properties of (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

(2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 548.68 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-benzoylphenyl)propanoic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 131717639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).