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

C25H29N5O2 — CID 58386946

IUPAC2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCN1CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCCC3)c2)CN(C)C1=O
InChIInChI=1S/C25H29N5O2/c1-29-15-20(16-30(2)25(29)32)18-9-10-19(12-23(31)24-27-14-21(13-26)28-24)22(11-18)17-7-5-3-4-6-8-17/h7,9-11,14,20H,3-6,8,12,15-16H2,1-2H3,(H,27,28)
InChIKeyRNKUOGOHKZAJGI-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.14
Rot. Bonds5

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

2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 58386946) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID58386946
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCN1CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCCC3)c2)CN(C)C1=O
InChIInChI=1S/C25H29N5O2/c1-29-15-20(16-30(2)25(29)32)18-9-10-19(12-23(31)24-27-14-21(13-26)28-24)22(11-18)17-7-5-3-4-6-8-17/h7,9-11,14,20H,3-6,8,12,15-16H2,1-2H3,(H,27,28)
InChIKeyRNKUOGOHKZAJGI-UHFFFAOYSA-N
XLogP4.14
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 58386944
2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 160559955
2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159116674
2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159035745
2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149322326
2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide
CID 176545946
2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159694812
2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58386997
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 158302499
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386971
5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 58386953
5-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 159331472

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 58386946) is 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CN1CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCCC3)c2)CN(C)C1=O.
What is the InChIKey of 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is RNKUOGOHKZAJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-29-15-20(16-30(2)25(29)32)18-9-10-19(12-23(31)24-27-14-21(13-26)28-24)22(11-18)17-7-5-3-4-6-8-17/h7,9-11,14,20H,3-6,8,12,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 431.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 58386946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).