N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide

C22H25N6O4+ — CID 177043703

IUPACN-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide
SMILESC[N+]1(C2CCC(CN3C(=O)c4ccccc4C3=O)CC2)C=C(NC(=O)n2ccnc2)ON1
InChIInChI=1S/C22H24N6O4/c1-28(13-19(32-25-28)24-22(31)26-11-10-23-14-26)16-8-6-15(7-9-16)12-27-20(29)17-4-2-3-5-18(17)21(27)30/h2-5,10-11,13-16,25H,6-9,12H2,1H3/p+1
InChIKeyWILPBNAFQXGHPB-UHFFFAOYSA-O
MW437.48 g/mol
LogP1.99
Rot. Bonds4

About N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide

N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide (PubChem CID 177043703) has the molecular formula C22H25N6O4+ and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide
PubChem CID177043703
Molecular FormulaC22H25N6O4+
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC NameN-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide
SMILESC[N+]1(C2CCC(CN3C(=O)c4ccccc4C3=O)CC2)C=C(NC(=O)n2ccnc2)ON1
InChIInChI=1S/C22H24N6O4/c1-28(13-19(32-25-28)24-22(31)26-11-10-23-14-26)16-8-6-15(7-9-16)12-27-20(29)17-4-2-3-5-18(17)21(27)30/h2-5,10-11,13-16,25H,6-9,12H2,1H3/p+1
InChIKeyWILPBNAFQXGHPB-UHFFFAOYSA-O
XLogP1.99
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide?
The IUPAC name of N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide (CID 177043703) is N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide.
What is the SMILES notation for N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide?
The canonical SMILES for N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide is C[N+]1(C2CCC(CN3C(=O)c4ccccc4C3=O)CC2)C=C(NC(=O)n2ccnc2)ON1.
What is the InChIKey of N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide?
The InChIKey is WILPBNAFQXGHPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N6O4/c1-28(13-19(32-25-28)24-22(31)26-11-10-23-14-26)16-8-6-15(7-9-16)12-27-20(29)17-4-2-3-5-18(17)21(27)30/h2-5,10-11,13-16,25H,6-9,12H2,1H3/p+1.
What are the key properties of N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide?
N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide is sourced from PubChem (CID 177043703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).