[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate

C47H51N7O8 — CID 90200615

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90200615) has the molecular formula C47H51N7O8 and a molecular weight of 841.97 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90200615
• Molecular Formula: C47H51N7O8
• Molecular Weight: 841.97 g/mol
• Exact Mass: 841.38
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: COc1cc(CNC(=O)c2cc(COc3cccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)n(C)n2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C47H51N7O8/c1-53-34(28-61-35-10-6-9-32(22-35)44(31-7-4-3-5-8-31)51-47(59)62-42-27-54-19-17-30(42)18-20-54)23-38(52-53)46(58)49-24-29-11-12-33(41(21-29)60-2)25-48-26-40(56)36-13-15-39(55)45-37(36)14-16-43(57)50-45/h3-16,21-23,30,40,42,44,48,55-56H,17-20,24-28H2,1-2H3,(H,49,58)(H,50,57)(H,51,59)/t40-,42-,44-/m0/s1
• InChIKey: NNRPTGRJLIOXNB-FTYZRTRCSA-N
• XLogP: 5.22
• TPSA: 192.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	841.97
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90200615) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate is COc1cc(CNC(=O)c2cc(COc3cccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)n(C)n2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is NNRPTGRJLIOXNB-FTYZRTRCSA-N. The full InChI is InChI=1S/C47H51N7O8/c1-53-34(28-61-35-10-6-9-32(22-35)44(31-7-4-3-5-8-31)51-47(59)62-42-27-54-19-17-30(42)18-20-54)23-38(52-53)46(58)49-24-29-11-12-33(41(21-29)60-2)25-48-26-40(56)36-13-15-39(55)45-37(36)14-16-43(57)50-45/h3-16,21-23,30,40,42,44,48,55-56H,17-20,24-28H2,1-2H3,(H,49,58)(H,50,57)(H,51,59)/t40-,42-,44-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 841.97 g/mol, XLogP of 5.22, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90200615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).