(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid

C31H35BrN2O3 — CID 175778706

About (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 175778706) has the molecular formula C31H35BrN2O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid
• PubChem CID: 175778706
• Molecular Formula: C31H35BrN2O3
• Molecular Weight: 563.54 g/mol
• Exact Mass: 562.18
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.Cc1ccc([C@]2(C)C[C@]2(Br)C(=O)O)cc1
• InChI: InChI=1S/C19H22N2O.C12H13BrO2/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;1-8-3-5-9(6-4-8)11(2)7-12(11,13)10(14)15/h2-7,9,13-14,18-19,22H,1,8,10-12H2;3-6H,7H2,1-2H3,(H,14,15)/t13-,14-,18-,19+;11-,12-/m00/s1
• InChIKey: VZSIXRXSDALKQJ-FKHOISBASA-N
• XLogP: 6.04
• TPSA: 73.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid?

The IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid (CID 175778706) is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-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;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid?

The canonical SMILES for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.Cc1ccc([C@]2(C)C[C@]2(Br)C(=O)O)cc1.

What is the InChIKey of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid?

The InChIKey is VZSIXRXSDALKQJ-FKHOISBASA-N. The full InChI is InChI=1S/C19H22N2O.C12H13BrO2/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;1-8-3-5-9(6-4-8)11(2)7-12(11,13)10(14)15/h2-7,9,13-14,18-19,22H,1,8,10-12H2;3-6H,7H2,1-2H3,(H,14,15)/t13-,14-,18-,19+;11-,12-/m00/s1.

What are the key properties of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid?

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 563.54 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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;trans-(1R,2S)-1-bromo-2-methyl-2-(4-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175778706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).