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

C43H47N5O8 — CID 90204720

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

4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate (PubChem CID 90204720) has the molecular formula C43H47N5O8 and a molecular weight of 761.88 g/mol. Its IUPAC name is 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate
• PubChem CID: 90204720
• Molecular Formula: C43H47N5O8
• Molecular Weight: 761.88 g/mol
• Exact Mass: 761.34
• IUPAC Name: 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2cncc(C(=O)OCCCCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C43H47N5O8/c49-36-13-11-34(35-12-14-39(51)46-41(35)36)37(50)25-44-17-4-5-20-54-42(52)32-21-28(23-45-24-32)27-55-33-10-6-9-31(22-33)40(30-7-2-1-3-8-30)47-43(53)56-38-26-48-18-15-29(38)16-19-48/h1-3,6-14,21-24,29,37-38,40,44,49-50H,4-5,15-20,25-27H2,(H,46,51)(H,47,53)/t37-,38+,40?/m1/s1
• InChIKey: YHKZNYIQOWTTHR-MVJQFWNXSA-N
• XLogP: 5.38
• TPSA: 175.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.88
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate?

The IUPAC name of 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate (CID 90204720) is 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate.

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

The canonical SMILES for 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate is O=C(NC(c1ccccc1)c1cccc(OCc2cncc(C(=O)OCCCCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is YHKZNYIQOWTTHR-MVJQFWNXSA-N. The full InChI is InChI=1S/C43H47N5O8/c49-36-13-11-34(35-12-14-39(51)46-41(35)36)37(50)25-44-17-4-5-20-54-42(52)32-21-28(23-45-24-32)27-55-33-10-6-9-31(22-33)40(30-7-2-1-3-8-30)47-43(53)56-38-26-48-18-15-29(38)16-19-48/h1-3,6-14,21-24,29,37-38,40,44,49-50H,4-5,15-20,25-27H2,(H,46,51)(H,47,53)/t37-,38+,40?/m1/s1.

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

4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate has a molecular weight of 761.88 g/mol, XLogP of 5.38, 16 rotatable bonds, 5 hydrogen bond donors, and 11 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 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 90204720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).