(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid

C35H34N2O5 — CID 169435684

About (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid (PubChem CID 169435684) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid
• PubChem CID: 169435684
• Molecular Formula: C35H34N2O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.25
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.O=C1CC(c2ccccc2)c2cc(C(=O)O)ccc2O1
• InChI: InChI=1S/C19H22N2O.C16H12O4/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;17-15-9-12(10-4-2-1-3-5-10)13-8-11(16(18)19)6-7-14(13)20-15/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1-8,12H,9H2,(H,18,19)/t13-,14-,18-,19+;/m0./s1
• InChIKey: ZSGASMPNHVEHND-YYXOUSRLSA-N
• XLogP: 5.99
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid?

The IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid (CID 169435684) is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid.

What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid?

The canonical SMILES for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.O=C1CC(c2ccccc2)c2cc(C(=O)O)ccc2O1.

What is the InChIKey of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid?

The InChIKey is ZSGASMPNHVEHND-YYXOUSRLSA-N. The full InChI is InChI=1S/C19H22N2O.C16H12O4/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;17-15-9-12(10-4-2-1-3-5-10)13-8-11(16(18)19)6-7-14(13)20-15/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1-8,12H,9H2,(H,18,19)/t13-,14-,18-,19+;/m0./s1.

What are the key properties of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid?

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid has a molecular weight of 562.67 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid is sourced from PubChem (CID 169435684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).