[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate

C37H37NO4 — CID 158927532

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate
SMILESO=Cc1ccc(-c2ccc(CCOc3cccc(C(CC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C37H37NO4/c39-26-28-11-15-30(16-12-28)29-13-9-27(10-14-29)19-22-41-34-8-4-7-33(23-34)35(31-5-2-1-3-6-31)24-37(40)42-36-25-38-20-17-32(36)18-21-38/h1-16,23,26,32,35-36H,17-22,24-25H2/t35?,36-/m0/s1
InChIKeyJIPZUEBIJKKSMK-UHBYFKDRSA-N
MW559.71 g/mol
LogP6.95
Rot. Bonds11

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate (PubChem CID 158927532) has the molecular formula C37H37NO4 and a molecular weight of 559.71 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate
PubChem CID158927532
Molecular FormulaC37H37NO4
Molecular Weight559.71 g/mol
Exact Mass559.27
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate
SMILESO=Cc1ccc(-c2ccc(CCOc3cccc(C(CC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C37H37NO4/c39-26-28-11-15-30(16-12-28)29-13-9-27(10-14-29)19-22-41-34-8-4-7-33(23-34)35(31-5-2-1-3-6-31)24-37(40)42-36-25-38-20-17-32(36)18-21-38/h1-16,23,26,32,35-36H,17-22,24-25H2/t35?,36-/m0/s1
InChIKeyJIPZUEBIJKKSMK-UHBYFKDRSA-N
XLogP6.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate
CID 152903215
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate
CID 162062165
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate
CID 161120442
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90203159
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate
CID 148569608
4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate
CID 158183375
(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90200808
2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90198162
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
CID 71256692
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200625
1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate
CID 123862337

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate (CID 158927532) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate is O=Cc1ccc(-c2ccc(CCOc3cccc(C(CC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate?
The InChIKey is JIPZUEBIJKKSMK-UHBYFKDRSA-N. The full InChI is InChI=1S/C37H37NO4/c39-26-28-11-15-30(16-12-28)29-13-9-27(10-14-29)19-22-41-34-8-4-7-33(23-34)35(31-5-2-1-3-6-31)24-37(40)42-36-25-38-20-17-32(36)18-21-38/h1-16,23,26,32,35-36H,17-22,24-25H2/t35?,36-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate has a molecular weight of 559.71 g/mol, XLogP of 6.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate is sourced from PubChem (CID 158927532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).