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

C49H51N5O7 — CID 164620727

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)NCCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C49H51N5O7/c55-42-20-18-40(41-19-21-45(57)52-47(41)42)43(56)29-50-24-5-25-51-48(58)37-12-10-32(11-13-37)31-60-39-9-4-8-38(28-39)33-14-16-36(17-15-33)46(35-6-2-1-3-7-35)53-49(59)61-44-30-54-26-22-34(44)23-27-54/h1-4,6-21,28,34,43-44,46,50,55-56H,5,22-27,29-31H2,(H,51,58)(H,52,57)(H,53,59)/t43-,44-,46-/m0/s1
InChIKeyPZKXTOJPCGPELH-UDVBZZPGSA-N
MW821.97 g/mol
LogP6.83
Rot. Bonds16

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate (PubChem CID 164620727) has the molecular formula C49H51N5O7 and a molecular weight of 821.97 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
PubChem CID164620727
Molecular FormulaC49H51N5O7
Molecular Weight821.97 g/mol
Exact Mass821.38
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)NCCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C49H51N5O7/c55-42-20-18-40(41-19-21-45(57)52-47(41)42)43(56)29-50-24-5-25-51-48(58)37-12-10-32(11-13-37)31-60-39-9-4-8-38(28-39)33-14-16-36(17-15-33)46(35-6-2-1-3-7-35)53-49(59)61-44-30-54-26-22-34(44)23-27-54/h1-4,6-21,28,34,43-44,46,50,55-56H,5,22-27,29-31H2,(H,51,58)(H,52,57)(H,53,59)/t43-,44-,46-/m0/s1
InChIKeyPZKXTOJPCGPELH-UDVBZZPGSA-N
XLogP6.83
TPSA165.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.97
LogP ≤ 56.83
H-Bond Donors ≤ 56
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-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]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-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate (CID 164620727) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]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-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate is O=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)NCCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)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-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate?
The InChIKey is PZKXTOJPCGPELH-UDVBZZPGSA-N. The full InChI is InChI=1S/C49H51N5O7/c55-42-20-18-40(41-19-21-45(57)52-47(41)42)43(56)29-50-24-5-25-51-48(58)37-12-10-32(11-13-37)31-60-39-9-4-8-38(28-39)33-14-16-36(17-15-33)46(35-6-2-1-3-7-35)53-49(59)61-44-30-54-26-22-34(44)23-27-54/h1-4,6-21,28,34,43-44,46,50,55-56H,5,22-27,29-31H2,(H,51,58)(H,52,57)(H,53,59)/t43-,44-,46-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate has a molecular weight of 821.97 g/mol, XLogP of 6.83, 16 rotatable bonds, 6 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-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 164620727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).