[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid

C38H46N4O6 — CID 71256781

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 71256781) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 71256781
• Molecular Formula: C38H46N4O6
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.34
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(O)N(C(c1ccccc1)c1cccc(OCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C38H46N4O6/c43-33-15-13-30(31-14-16-35(45)40-36(31)33)34(44)24-39-19-6-1-2-7-22-48-29-12-8-11-28(23-29)37(27-9-4-3-5-10-27)42(38(46)47)32-25-41-20-17-26(32)18-21-41/h3-5,8-16,23,26,32,34,37,39,43-44H,1-2,6-7,17-22,24-25H2,(H,40,45)(H,46,47)/t32-,34+,37?/m0/s1
• InChIKey: GDVFUTSRDVVPDM-AWKZAMRRSA-N
• XLogP: 5.66
• TPSA: 138.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid (CID 71256781) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)N(C(c1ccccc1)c1cccc(OCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is GDVFUTSRDVVPDM-AWKZAMRRSA-N. The full InChI is InChI=1S/C38H46N4O6/c43-33-15-13-30(31-14-16-35(45)40-36(31)33)34(44)24-39-19-6-1-2-7-22-48-29-12-8-11-28(23-29)37(27-9-4-3-5-10-27)42(38(46)47)32-25-41-20-17-26(32)18-21-41/h3-5,8-16,23,26,32,34,37,39,43-44H,1-2,6-7,17-22,24-25H2,(H,40,45)(H,46,47)/t32-,34+,37?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 654.81 g/mol, XLogP of 5.66, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71256781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).