2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

C51H52N6O9 — CID 154012650

About 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 154012650) has the molecular formula C51H52N6O9 and a molecular weight of 893.01 g/mol. Its IUPAC name is 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• PubChem CID: 154012650
• Molecular Formula: C51H52N6O9
• Molecular Weight: 893.01 g/mol
• Exact Mass: 892.38
• IUPAC Name: 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• SMILES: CN(CCOC(=O)c1ccc(COc2cccc([C@@H](NC(=O)O[C@]34CN5CCC3C4C5)c3ccccc3)c2)cc1)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C51H52N6O9/c1-56(49(62)53-37-16-12-32(13-17-37)27-52-28-44(59)39-18-20-43(58)47-40(39)19-21-45(60)54-47)24-25-64-48(61)35-14-10-33(11-15-35)30-65-38-9-5-8-36(26-38)46(34-6-3-2-4-7-34)55-50(63)66-51-31-57-23-22-41(51)42(51)29-57/h2-21,26,41-42,44,46,52,58-59H,22-25,27-31H2,1H3,(H,53,62)(H,54,60)(H,55,63)/t41?,42?,44-,46-,51+/m0/s1
• InChIKey: OFNMITKGZPJWIC-DWSGUHMDSA-N
• XLogP: 6.48
• TPSA: 194.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.01
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The IUPAC name of 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 154012650) is 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

What is the SMILES notation for 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The canonical SMILES for 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is CN(CCOC(=O)c1ccc(COc2cccc([C@@H](NC(=O)O[C@]34CN5CCC3C4C5)c3ccccc3)c2)cc1)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

What is the InChIKey of 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The InChIKey is OFNMITKGZPJWIC-DWSGUHMDSA-N. The full InChI is InChI=1S/C51H52N6O9/c1-56(49(62)53-37-16-12-32(13-17-37)27-52-28-44(59)39-18-20-43(58)47-40(39)19-21-45(60)54-47)24-25-64-48(61)35-14-10-33(11-15-35)30-65-38-9-5-8-36(26-38)46(34-6-3-2-4-7-34)55-50(63)66-51-31-57-23-22-41(51)42(51)29-57/h2-21,26,41-42,44,46,52,58-59H,22-25,27-31H2,1H3,(H,53,62)(H,54,60)(H,55,63)/t41?,42?,44-,46-,51+/m0/s1.

What are the key properties of 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 893.01 g/mol, XLogP of 6.48, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 154012650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).