[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate

C35H40N2O7 — CID 122461649

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate
SMILESO=C(Nc1cccc(C(O)(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)c1ccc(OCCCCC2OCCO2)cc1
InChIInChI=1S/C35H40N2O7/c38-33(26-12-14-30(15-13-26)41-20-5-4-11-32-42-21-22-43-32)36-29-10-6-9-28(23-29)35(40,27-7-2-1-3-8-27)34(39)44-31-24-37-18-16-25(31)17-19-37/h1-3,6-10,12-15,23,25,31-32,40H,4-5,11,16-22,24H2,(H,36,38)/t31-,35?/m0/s1
InChIKeyQDRIMNYRMMWMFJ-MWGAKABSSA-N
MW600.71 g/mol
LogP4.73
Rot. Bonds12

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 122461649) has the molecular formula C35H40N2O7 and a molecular weight of 600.71 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate
PubChem CID122461649
Molecular FormulaC35H40N2O7
Molecular Weight600.71 g/mol
Exact Mass600.28
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate
SMILESO=C(Nc1cccc(C(O)(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)c1ccc(OCCCCC2OCCO2)cc1
InChIInChI=1S/C35H40N2O7/c38-33(26-12-14-30(15-13-26)41-20-5-4-11-32-42-21-22-43-32)36-29-10-6-9-28(23-29)35(40,27-7-2-1-3-8-27)34(39)44-31-24-37-18-16-25(31)17-19-37/h1-3,6-10,12-15,23,25,31-32,40H,4-5,11,16-22,24H2,(H,36,38)/t31-,35?/m0/s1
InChIKeyQDRIMNYRMMWMFJ-MWGAKABSSA-N
XLogP4.73
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate
CID 141491721
methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate
CID 122455577
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
CID 122455568
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
CID 13282599
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
CID 10317009
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate
CID 154636766
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-phenylbenzamide
CID 69063215

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate (CID 122461649) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate is O=C(Nc1cccc(C(O)(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)c1ccc(OCCCCC2OCCO2)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate?
The InChIKey is QDRIMNYRMMWMFJ-MWGAKABSSA-N. The full InChI is InChI=1S/C35H40N2O7/c38-33(26-12-14-30(15-13-26)41-20-5-4-11-32-42-21-22-43-32)36-29-10-6-9-28(23-29)35(40,27-7-2-1-3-8-27)34(39)44-31-24-37-18-16-25(31)17-19-37/h1-3,6-10,12-15,23,25,31-32,40H,4-5,11,16-22,24H2,(H,36,38)/t31-,35?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 600.71 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 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] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 122461649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).