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

C40H48N4O8 — CID 71256924

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

4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate (PubChem CID 71256924) has the molecular formula C40H48N4O8 and a molecular weight of 712.84 g/mol. Its IUPAC name is 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate
• PubChem CID: 71256924
• Molecular Formula: C40H48N4O8
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.35
• IUPAC Name: 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate
• SMILES: CC(C)(Oc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)C(=O)OCCCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C40H48N4O8/c1-40(2,38(48)50-22-7-6-19-41-24-33(46)30-13-15-32(45)37-31(30)14-16-35(47)42-37)52-29-12-8-11-28(23-29)36(27-9-4-3-5-10-27)43-39(49)51-34-25-44-20-17-26(34)18-21-44/h3-5,8-16,23,26,33-34,36,41,45-46H,6-7,17-22,24-25H2,1-2H3,(H,42,47)(H,43,49)/t33-,34+,36?/m1/s1
• InChIKey: UQLRKSUVSRGJSQ-JXTRVELKSA-N
• XLogP: 4.95
• TPSA: 162.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	4.95
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-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate?

The IUPAC name of 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate (CID 71256924) is 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate.

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

The canonical SMILES for 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate is CC(C)(Oc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)C(=O)OCCCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is UQLRKSUVSRGJSQ-JXTRVELKSA-N. The full InChI is InChI=1S/C40H48N4O8/c1-40(2,38(48)50-22-7-6-19-41-24-33(46)30-13-15-32(45)37-31(30)14-16-35(47)42-37)52-29-12-8-11-28(23-29)36(27-9-4-3-5-10-27)43-39(49)51-34-25-44-20-17-26(34)18-21-44/h3-5,8-16,23,26,33-34,36,41,45-46H,6-7,17-22,24-25H2,1-2H3,(H,42,47)(H,43,49)/t33-,34+,36?/m1/s1.

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

4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate has a molecular weight of 712.84 g/mol, XLogP of 4.95, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 71256924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).