2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C22H23N5O2 — CID 58386992

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C22H23N5O2/c23-10-18-13-24-21(27-18)20(28)9-16-7-6-15(17-11-25-22(29)26-12-17)8-19(16)14-4-2-1-3-5-14/h4,6-8,13,17H,1-3,5,9,11-12H2,(H,24,27)(H2,25,26,29)
InChIKeyNJAWITKOGDBIIY-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.06
Rot. Bonds5

About 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 58386992) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID58386992
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C22H23N5O2/c23-10-18-13-24-21(27-18)20(28)9-16-7-6-15(17-11-25-22(29)26-12-17)8-19(16)14-4-2-1-3-5-14/h4,6-8,13,17H,1-3,5,9,11-12H2,(H,24,27)(H2,25,26,29)
InChIKeyNJAWITKOGDBIIY-UHFFFAOYSA-N
XLogP3.06
TPSA110.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 58386992) is 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is N#Cc1cnc(C(=O)Cc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is NJAWITKOGDBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c23-10-18-13-24-21(27-18)20(28)9-16-7-6-15(17-11-25-22(29)26-12-17)8-19(16)14-4-2-1-3-5-14/h4,6-8,13,17H,1-3,5,9,11-12H2,(H,24,27)(H2,25,26,29).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 389.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 58386992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).