N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine

C21H25N6O4- — CID 163155566

IUPACN-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine
SMILESCOCCNc1ccc(-c2noc([C@H]3CCCN3Cc3ccc(N([O-])O)cc3)n2)cn1
InChIInChI=1S/C21H25N6O4/c1-30-12-10-22-19-9-6-16(13-23-19)20-24-21(31-25-20)18-3-2-11-26(18)14-15-4-7-17(8-5-15)27(28)29/h4-9,13,18,28H,2-3,10-12,14H2,1H3,(H,22,23)/q-1/t18-/m1/s1
InChIKeyGCFBFDHIAKAYHO-GOSISDBHSA-N
MW425.47 g/mol
LogP3.22
Rot. Bonds9

About N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine

N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine (PubChem CID 163155566) has the molecular formula C21H25N6O4- and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine
PubChem CID163155566
Molecular FormulaC21H25N6O4-
Molecular Weight425.47 g/mol
Exact Mass425.19
IUPAC NameN-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine
SMILESCOCCNc1ccc(-c2noc([C@H]3CCCN3Cc3ccc(N([O-])O)cc3)n2)cn1
InChIInChI=1S/C21H25N6O4/c1-30-12-10-22-19-9-6-16(13-23-19)20-24-21(31-25-20)18-3-2-11-26(18)14-15-4-7-17(8-5-15)27(28)29/h4-9,13,18,28H,2-3,10-12,14H2,1H3,(H,22,23)/q-1/t18-/m1/s1
InChIKeyGCFBFDHIAKAYHO-GOSISDBHSA-N
XLogP3.22
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[5-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162819862
N-[5-[5-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 75614871
N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163159720
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163128524
N-methyl-5-[5-[(2R)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 162799245
2-methoxy-N-[5-[5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 75131329
N-[5-[5-[(2R)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162799175
N-[5-[5-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 75614879
4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136892
N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 51136873
3-(6-cyclohexyloxy-3-pyridinyl)-5-[1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75131281
N-[5-[5-[(2R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162810699

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine?
The IUPAC name of N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine (CID 163155566) is N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine is COCCNc1ccc(-c2noc([C@H]3CCCN3Cc3ccc(N([O-])O)cc3)n2)cn1.
What is the InChIKey of N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine?
The InChIKey is GCFBFDHIAKAYHO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N6O4/c1-30-12-10-22-19-9-6-16(13-23-19)20-24-21(31-25-20)18-3-2-11-26(18)14-15-4-7-17(8-5-15)27(28)29/h4-9,13,18,28H,2-3,10-12,14H2,1H3,(H,22,23)/q-1/t18-/m1/s1.
What are the key properties of N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine?
N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine has a molecular weight of 425.47 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 163155566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).