[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid

C30H31N3O5 — CID 90200625

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=Cc1ccc(NC(=O)COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)cc1
InChIInChI=1S/C30H31N3O5/c34-19-21-9-11-25(12-10-21)31-28(35)20-38-26-8-4-7-24(17-26)29(23-5-2-1-3-6-23)33(30(36)37)27-18-32-15-13-22(27)14-16-32/h1-12,17,19,22,27,29H,13-16,18,20H2,(H,31,35)(H,36,37)/t27-,29?/m0/s1
InChIKeyATHMRKUFODDXPH-BVOOQYFDSA-N
MW513.59 g/mol
LogP4.68
Rot. Bonds9

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90200625) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
PubChem CID90200625
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=Cc1ccc(NC(=O)COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)cc1
InChIInChI=1S/C30H31N3O5/c34-19-21-9-11-25(12-10-21)31-28(35)20-38-26-8-4-7-24(17-26)29(23-5-2-1-3-6-23)33(30(36)37)27-18-32-15-13-22(27)14-16-32/h1-12,17,19,22,27,29H,13-16,18,20H2,(H,31,35)(H,36,37)/t27-,29?/m0/s1
InChIKeyATHMRKUFODDXPH-BVOOQYFDSA-N
XLogP4.68
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.68
H-Bond Donors ≤ 52
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]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200763
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119723904
1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256733
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200731
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
CID 71256692
2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90198162
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256684
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenoxyacetamide
CID 5092006
1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122076825
N-(3,4-dichlorophenyl)-2-(3-formylphenoxy)acetamide
CID 2989004
4-N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 55993380
2-(3-fluorophenoxy)-N-phenylacetamide
CID 2709732

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid (CID 90200625) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid is O=Cc1ccc(NC(=O)COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid?
The InChIKey is ATHMRKUFODDXPH-BVOOQYFDSA-N. The full InChI is InChI=1S/C30H31N3O5/c34-19-21-9-11-25(12-10-21)31-28(35)20-38-26-8-4-7-24(17-26)29(23-5-2-1-3-6-23)33(30(36)37)27-18-32-15-13-22(27)14-16-32/h1-12,17,19,22,27,29H,13-16,18,20H2,(H,31,35)(H,36,37)/t27-,29?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 513.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 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-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90200625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).