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

C56H57N5O7 — CID 164622948

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)N(CCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)Cc4ccccc4)cc3)c2)cc1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C56H57N5O7/c62-49-25-23-47(48-24-26-52(64)58-54(48)49)50(63)34-57-29-8-30-61(35-38-9-3-1-4-10-38)55(65)44-17-15-39(16-18-44)37-67-46-14-7-13-45(33-46)40-19-21-43(22-20-40)53(42-11-5-2-6-12-42)59-56(66)68-51-36-60-31-27-41(51)28-32-60/h1-7,9-26,33,41,50-51,53,57,62-63H,8,27-32,34-37H2,(H,58,64)(H,59,66)/t50-,51-,53-/m0/s1
InChIKeyDCDOHBQTWBNVBY-HZAHEIRFSA-N
MW912.10 g/mol
LogP8.75
Rot. Bonds18

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate (PubChem CID 164622948) has the molecular formula C56H57N5O7 and a molecular weight of 912.10 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
PubChem CID164622948
Molecular FormulaC56H57N5O7
Molecular Weight912.10 g/mol
Exact Mass911.43
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)N(CCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)Cc4ccccc4)cc3)c2)cc1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C56H57N5O7/c62-49-25-23-47(48-24-26-52(64)58-54(48)49)50(63)34-57-29-8-30-61(35-38-9-3-1-4-10-38)55(65)44-17-15-39(16-18-44)37-67-46-14-7-13-45(33-46)40-19-21-43(22-20-40)53(42-11-5-2-6-12-42)59-56(66)68-51-36-60-31-27-41(51)28-32-60/h1-7,9-26,33,41,50-51,53,57,62-63H,8,27-32,34-37H2,(H,58,64)(H,59,66)/t50-,51-,53-/m0/s1
InChIKeyDCDOHBQTWBNVBY-HZAHEIRFSA-N
XLogP8.75
TPSA156.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.10
LogP ≤ 58.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate (CID 164622948) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate is O=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)N(CCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)Cc4ccccc4)cc3)c2)cc1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate?
The InChIKey is DCDOHBQTWBNVBY-HZAHEIRFSA-N. The full InChI is InChI=1S/C56H57N5O7/c62-49-25-23-47(48-24-26-52(64)58-54(48)49)50(63)34-57-29-8-30-61(35-38-9-3-1-4-10-38)55(65)44-17-15-39(16-18-44)37-67-46-14-7-13-45(33-46)40-19-21-43(22-20-40)53(42-11-5-2-6-12-42)59-56(66)68-51-36-60-31-27-41(51)28-32-60/h1-7,9-26,33,41,50-51,53,57,62-63H,8,27-32,34-37H2,(H,58,64)(H,59,66)/t50-,51-,53-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate has a molecular weight of 912.10 g/mol, XLogP of 8.75, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 164622948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).