4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate

C44H47ClN4O8 — CID 71093202

About 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate

4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate (PubChem CID 71093202) has the molecular formula C44H47ClN4O8 and a molecular weight of 795.33 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate
• PubChem CID: 71093202
• Molecular Formula: C44H47ClN4O8
• Molecular Weight: 795.33 g/mol
• Exact Mass: 794.31
• IUPAC Name: 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c(Cl)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C44H47ClN4O8/c45-36-23-28(11-12-35(36)43(53)55-22-5-4-19-46-25-38(51)33-13-15-37(50)42-34(33)14-16-40(52)47-42)27-56-32-10-6-9-31(24-32)41(30-7-2-1-3-8-30)48-44(54)57-39-26-49-20-17-29(39)18-21-49/h1-3,6-16,23-24,29,38-39,41,46,50-51H,4-5,17-22,25-27H2,(H,47,52)(H,48,54)/t38?,39-,41?/m0/s1
• InChIKey: QGHZEHVWEAMBNA-OLQGPOCUSA-N
• XLogP: 6.64
• TPSA: 162.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.33
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate?

The IUPAC name of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate (CID 71093202) is 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate.

What is the SMILES notation for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate?

The canonical SMILES for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c(Cl)c2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate?

The InChIKey is QGHZEHVWEAMBNA-OLQGPOCUSA-N. The full InChI is InChI=1S/C44H47ClN4O8/c45-36-23-28(11-12-35(36)43(53)55-22-5-4-19-46-25-38(51)33-13-15-37(50)42-34(33)14-16-40(52)47-42)27-56-32-10-6-9-31(24-32)41(30-7-2-1-3-8-30)48-44(54)57-39-26-49-20-17-29(39)18-21-49/h1-3,6-16,23-24,29,38-39,41,46,50-51H,4-5,17-22,25-27H2,(H,47,52)(H,48,54)/t38?,39-,41?/m0/s1.

What are the key properties of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate?

4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate has a molecular weight of 795.33 g/mol, XLogP of 6.64, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate is sourced from PubChem (CID 71093202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).