2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

C49H50N6O9 — CID 90203491

About 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 90203491) has the molecular formula C49H50N6O9 and a molecular weight of 866.97 g/mol. Its IUPAC name is 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• PubChem CID: 90203491
• Molecular Formula: C49H50N6O9
• Molecular Weight: 866.97 g/mol
• Exact Mass: 866.36
• IUPAC Name: 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)nc3)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C49H50N6O9/c56-41-17-15-39(40-16-18-44(58)53-46(40)41)42(57)28-50-27-37-14-13-36(26-52-37)47(59)51-21-24-62-48(60)34-11-9-31(10-12-34)30-63-38-8-4-7-35(25-38)45(33-5-2-1-3-6-33)54-49(61)64-43-29-55-22-19-32(43)20-23-55/h1-18,25-26,32,42-43,45,50,56-57H,19-24,27-30H2,(H,51,59)(H,53,58)(H,54,61)/t42-,43-,45-/m0/s1
• InChIKey: WZIOGTVQJXUECV-YLUOMYIDSA-N
• XLogP: 5.53
• TPSA: 204.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	866.97
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The IUPAC name of 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 90203491) is 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

What is the SMILES notation for 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The canonical SMILES for 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)nc3)cc2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The InChIKey is WZIOGTVQJXUECV-YLUOMYIDSA-N. The full InChI is InChI=1S/C49H50N6O9/c56-41-17-15-39(40-16-18-44(58)53-46(40)41)42(57)28-50-27-37-14-13-36(26-52-37)47(59)51-21-24-62-48(60)34-11-9-31(10-12-34)30-63-38-8-4-7-35(25-38)45(33-5-2-1-3-6-33)54-49(61)64-43-29-55-22-19-32(43)20-23-55/h1-18,25-26,32,42-43,45,50,56-57H,19-24,27-30H2,(H,51,59)(H,53,58)(H,54,61)/t42-,43-,45-/m0/s1.

What are the key properties of 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 866.97 g/mol, XLogP of 5.53, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]pyridine-3-carbonyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 90203491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).