(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C32H38N2O4 — CID 70200986

About (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 70200986) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 70200986
• Molecular Formula: C32H38N2O4
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.28
• IUPAC Name: (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic 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.O=C(O)[C@](O)(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C19H22N2O.C13H16O3/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;14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t13-,14-,18-,19+;13-/m00/s1
• InChIKey: BUVFXYUVOWRJIO-LRWKRFMVSA-N
• XLogP: 5.31
• TPSA: 93.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
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 (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 70200986) is (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

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

The canonical SMILES for (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic 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.O=C(O)[C@](O)(c1ccccc1)C1CCCC1.

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

The InChIKey is BUVFXYUVOWRJIO-LRWKRFMVSA-N. The full InChI is InChI=1S/C19H22N2O.C13H16O3/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;14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t13-,14-,18-,19+;13-/m00/s1.

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

(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 514.67 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 70200986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).