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

C51H55N5O7 — CID 164621790

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
SMILESCCN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc(-c3ccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C51H55N5O7/c1-2-56(27-7-26-52-31-45(58)42-20-22-44(57)49-43(42)21-23-47(59)53-49)50(60)39-14-12-34(13-15-39)33-62-41-11-6-10-40(30-41)35-16-18-38(19-17-35)48(37-8-4-3-5-9-37)54-51(61)63-46-32-55-28-24-36(46)25-29-55/h3-6,8-23,30,36,45-46,48,52,57-58H,2,7,24-29,31-33H2,1H3,(H,53,59)(H,54,61)/t45-,46-,48-/m0/s1
InChIKeyABZHDFXOVJTJLQ-QHYCFBANSA-N
MW850.03 g/mol
LogP7.56
Rot. Bonds17

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[ethyl-[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-[ethyl-[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 164621790) has the molecular formula C51H55N5O7 and a molecular weight of 850.03 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[ethyl-[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-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
PubChem CID164621790
Molecular FormulaC51H55N5O7
Molecular Weight850.03 g/mol
Exact Mass849.41
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
SMILESCCN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc(-c3ccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C51H55N5O7/c1-2-56(27-7-26-52-31-45(58)42-20-22-44(57)49-43(42)21-23-47(59)53-49)50(60)39-14-12-34(13-15-39)33-62-41-11-6-10-40(30-41)35-16-18-38(19-17-35)48(37-8-4-3-5-9-37)54-51(61)63-46-32-55-28-24-36(46)25-29-55/h3-6,8-23,30,36,45-46,48,52,57-58H,2,7,24-29,31-33H2,1H3,(H,53,59)(H,54,61)/t45-,46-,48-/m0/s1
InChIKeyABZHDFXOVJTJLQ-QHYCFBANSA-N
XLogP7.56
TPSA156.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.03
LogP ≤ 57.56
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-[ethyl-[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-[ethyl-[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-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate (CID 164621790) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[ethyl-[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-[ethyl-[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-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate is CCN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc(-c3ccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)cc3)c2)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[ethyl-[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 ABZHDFXOVJTJLQ-QHYCFBANSA-N. The full InChI is InChI=1S/C51H55N5O7/c1-2-56(27-7-26-52-31-45(58)42-20-22-44(57)49-43(42)21-23-47(59)53-49)50(60)39-14-12-34(13-15-39)33-62-41-11-6-10-40(30-41)35-16-18-38(19-17-35)48(37-8-4-3-5-9-37)54-51(61)63-46-32-55-28-24-36(46)25-29-55/h3-6,8-23,30,36,45-46,48,52,57-58H,2,7,24-29,31-33H2,1H3,(H,53,59)(H,54,61)/t45-,46-,48-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[ethyl-[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-[ethyl-[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 850.03 g/mol, XLogP of 7.56, 17 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-[ethyl-[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 164621790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).