[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

C47H53N5O7 — CID 90198078

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90198078) has the molecular formula C47H53N5O7 and a molecular weight of 799.97 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90198078
• Molecular Formula: C47H53N5O7
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.39
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(c1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCC(COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)CC1
• InChI: InChI=1S/C47H53N5O7/c53-41-15-13-38(39-14-16-43(55)49-44(39)41)42(54)28-48-22-17-31-9-11-35(12-10-31)46(56)51-25-18-32(19-26-51)30-59-37-8-4-7-36(27-37)45(34-5-2-1-3-6-34)52(47(57)58)40-29-50-23-20-33(40)21-24-50/h1-16,27,32-33,40,42,45,48,53-54H,17-26,28-30H2,(H,49,55)(H,57,58)/t40-,42+,45?/m0/s1
• InChIKey: NSNXHGFJEQNONC-MTAUPICZSA-N
• XLogP: 6.19
• TPSA: 158.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90198078) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is O=C(c1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCC(COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)CC1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is NSNXHGFJEQNONC-MTAUPICZSA-N. The full InChI is InChI=1S/C47H53N5O7/c53-41-15-13-38(39-14-16-43(55)49-44(39)41)42(54)28-48-22-17-31-9-11-35(12-10-31)46(56)51-25-18-32(19-26-51)30-59-37-8-4-7-36(27-37)45(34-5-2-1-3-6-34)52(47(57)58)40-29-50-23-20-33(40)21-24-50/h1-16,27,32-33,40,42,45,48,53-54H,17-26,28-30H2,(H,49,55)(H,57,58)/t40-,42+,45?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 799.97 g/mol, XLogP of 6.19, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90198078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).