(5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium

C23H24N5O4+ — CID 123484872

IUPAC(5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium
SMILESO=C(O)C1CC12CCN(c1ccc([N+](=O)Cc3nnc(Nc4ccccc4)o3)cc1)CC2
InChIInChI=1S/C23H23N5O4/c29-21(30)19-14-23(19)10-12-27(13-11-23)17-6-8-18(9-7-17)28(31)15-20-25-26-22(32-20)24-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H-,24,26,29,30)/p+1
InChIKeyCMYZQXHAVXGFCT-UHFFFAOYSA-O
MW434.48 g/mol
LogP4.11
Rot. Bonds7

About (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium

(5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium (PubChem CID 123484872) has the molecular formula C23H24N5O4+ and a molecular weight of 434.48 g/mol. Its IUPAC name is (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium.

Molecular Properties

Compound Name(5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium
PubChem CID123484872
Molecular FormulaC23H24N5O4+
Molecular Weight434.48 g/mol
Exact Mass434.18
IUPAC Name(5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium
SMILESO=C(O)C1CC12CCN(c1ccc([N+](=O)Cc3nnc(Nc4ccccc4)o3)cc1)CC2
InChIInChI=1S/C23H23N5O4/c29-21(30)19-14-23(19)10-12-27(13-11-23)17-6-8-18(9-7-17)28(31)15-20-25-26-22(32-20)24-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H-,24,26,29,30)/p+1
InChIKeyCMYZQXHAVXGFCT-UHFFFAOYSA-O
XLogP4.11
TPSA111.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium?
The IUPAC name of (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium (CID 123484872) is (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium.
What is the SMILES notation for (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium?
The canonical SMILES for (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium is O=C(O)C1CC12CCN(c1ccc([N+](=O)Cc3nnc(Nc4ccccc4)o3)cc1)CC2.
What is the InChIKey of (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium?
The InChIKey is CMYZQXHAVXGFCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N5O4/c29-21(30)19-14-23(19)10-12-27(13-11-23)17-6-8-18(9-7-17)28(31)15-20-25-26-22(32-20)24-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H-,24,26,29,30)/p+1.
What are the key properties of (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium?
(5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium has a molecular weight of 434.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium is sourced from PubChem (CID 123484872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).