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

C50H57N5O9 — CID 90198068

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

4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 90198068) has the molecular formula C50H57N5O9 and a molecular weight of 872.03 g/mol. Its IUPAC name is 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate
• PubChem CID: 90198068
• Molecular Formula: C50H57N5O9
• Molecular Weight: 872.03 g/mol
• Exact Mass: 871.42
• IUPAC Name: 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)N3CCC(C(=O)OCCCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)CC3)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C50H57N5O9/c56-42-16-14-40(41-15-17-45(58)52-47(41)42)43(57)30-51-22-4-5-27-62-49(60)36-20-25-55(26-21-36)48(59)38-12-6-8-33(28-38)32-63-39-13-7-11-37(29-39)46(35-9-2-1-3-10-35)53-50(61)64-44-31-54-23-18-34(44)19-24-54/h1-3,6-17,28-29,34,36,43-44,46,51,56-57H,4-5,18-27,30-32H2,(H,52,58)(H,53,61)/t43-,44-,46-/m0/s1
• InChIKey: QHHSTMJBJVKVTN-UDVBZZPGSA-N
• XLogP: 6.22
• TPSA: 182.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.03
LogP ≤ 5	6.22
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-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate?

The IUPAC name of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate (CID 90198068) is 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate.

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

The canonical SMILES for 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)N3CCC(C(=O)OCCCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)CC3)c2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is QHHSTMJBJVKVTN-UDVBZZPGSA-N. The full InChI is InChI=1S/C50H57N5O9/c56-42-16-14-40(41-15-17-45(58)52-47(41)42)43(57)30-51-22-4-5-27-62-49(60)36-20-25-55(26-21-36)48(59)38-12-6-8-33(28-38)32-63-39-13-7-11-37(29-39)46(35-9-2-1-3-10-35)53-50(61)64-44-31-54-23-18-34(44)19-24-54/h1-3,6-17,28-29,34,36,43-44,46,51,56-57H,4-5,18-27,30-32H2,(H,52,58)(H,53,61)/t43-,44-,46-/m0/s1.

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

4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 872.03 g/mol, XLogP of 6.22, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 90198068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).