1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate

C37H42N4O7 — CID 167055211

About 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate (PubChem CID 167055211) has the molecular formula C37H42N4O7 and a molecular weight of 654.76 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate
• PubChem CID: 167055211
• Molecular Formula: C37H42N4O7
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.31
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate
• SMILES: O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cccc(C(O)(C(=O)OC2CN3CCC2CC3)c2ccccc2)c1
• InChI: InChI=1S/C37H42N4O7/c42-30-13-11-28(29-12-14-33(44)40-34(29)30)31(43)22-38-17-4-5-18-39-35(45)25-7-6-10-27(21-25)37(47,26-8-2-1-3-9-26)36(46)48-32-23-41-19-15-24(32)16-20-41/h1-3,6-14,21,24,31-32,38,42-43,47H,4-5,15-20,22-23H2,(H,39,45)(H,40,44)/t31-,32?,37?/m0/s1
• InChIKey: UKCMINMHHUKQKD-QXXMMOHSSA-N
• XLogP: 2.94
• TPSA: 164.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate (CID 167055211) is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate is O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cccc(C(O)(C(=O)OC2CN3CCC2CC3)c2ccccc2)c1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate?

The InChIKey is UKCMINMHHUKQKD-QXXMMOHSSA-N. The full InChI is InChI=1S/C37H42N4O7/c42-30-13-11-28(29-12-14-33(44)40-34(29)30)31(43)22-38-17-4-5-18-39-35(45)25-7-6-10-27(21-25)37(47,26-8-2-1-3-9-26)36(46)48-32-23-41-19-15-24(32)16-20-41/h1-3,6-14,21,24,31-32,38,42-43,47H,4-5,15-20,22-23H2,(H,39,45)(H,40,44)/t31-,32?,37?/m0/s1.

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate?

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate has a molecular weight of 654.76 g/mol, XLogP of 2.94, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate is sourced from PubChem (CID 167055211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).