[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C43H47N5O7 — CID 71256684

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 71256684) has the molecular formula C43H47N5O7 and a molecular weight of 745.88 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 71256684
• Molecular Formula: C43H47N5O7
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.35
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)cc1
• InChI: InChI=1S/C43H47N5O7/c49-37-16-14-34(35-15-17-39(51)46-40(35)37)38(50)25-44-20-5-21-45-42(52)31-12-10-28(11-13-31)27-55-33-9-4-8-32(24-33)41(30-6-2-1-3-7-30)48(43(53)54)36-26-47-22-18-29(36)19-23-47/h1-4,6-17,24,29,36,38,41,44,49-50H,5,18-23,25-27H2,(H,45,52)(H,46,51)(H,53,54)/t36-,38-,41?/m0/s1
• InChIKey: AOEOKAAYYXTCLN-HWJBCFFGSA-N
• XLogP: 5.42
• TPSA: 167.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 71256684) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)cc1.

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

The InChIKey is AOEOKAAYYXTCLN-HWJBCFFGSA-N. The full InChI is InChI=1S/C43H47N5O7/c49-37-16-14-34(35-15-17-39(51)46-40(35)37)38(50)25-44-20-5-21-45-42(52)31-12-10-28(11-13-31)27-55-33-9-4-8-32(24-33)41(30-6-2-1-3-7-30)48(43(53)54)36-26-47-22-18-29(36)19-23-47/h1-4,6-17,24,29,36,38,41,44,49-50H,5,18-23,25-27H2,(H,45,52)(H,46,51)(H,53,54)/t36-,38-,41?/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 745.88 g/mol, XLogP of 5.42, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71256684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).