5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide

C28H28N6O3 — CID 11533340

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)c4cc[n+]([O-])cc4)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C28H28N6O3/c29-17-23-18-30-26(31-23)27(35)32-25-7-6-22(16-24(25)20-4-2-1-3-5-20)19-8-12-33(13-9-19)28(36)21-10-14-34(37)15-11-21/h4,6-7,10-11,14-16,18-19H,1-3,5,8-9,12-13H2,(H,30,31)(H,32,35)
InChIKeyAADUJBXZMSDOOW-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.14
Rot. Bonds5

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 11533340) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID11533340
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)c4cc[n+]([O-])cc4)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C28H28N6O3/c29-17-23-18-30-26(31-23)27(35)32-25-7-6-22(16-24(25)20-4-2-1-3-5-20)19-8-12-33(13-9-19)28(36)21-10-14-34(37)15-11-21/h4,6-7,10-11,14-16,18-19H,1-3,5,8-9,12-13H2,(H,30,31)(H,32,35)
InChIKeyAADUJBXZMSDOOW-UHFFFAOYSA-N
XLogP4.14
TPSA128.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 11533340) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)c4cc[n+]([O-])cc4)CC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is AADUJBXZMSDOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c29-17-23-18-30-26(31-23)27(35)32-25-7-6-22(16-24(25)20-4-2-1-3-5-20)19-8-12-33(13-9-19)28(36)21-10-14-34(37)15-11-21/h4,6-7,10-11,14-16,18-19H,1-3,5,8-9,12-13H2,(H,30,31)(H,32,35).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 11533340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).