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

C27H31N7O — CID 58386919

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILES[C-]#[N+]N=C1N(C)CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CN1C
InChIInChI=1S/C27H31N7O/c1-27(2)10-8-18(9-11-27)23-12-19(21-16-33(4)26(32-29-3)34(5)17-21)6-7-20(23)13-24(35)25-30-15-22(14-28)31-25/h6-8,12,15,21H,9-11,13,16-17H2,1-2,4-5H3,(H,30,31)/b32-26-
InChIKeyMYBREPMZAAJCHO-FSRJSHLRSA-N
MW469.59 g/mol
LogP4.45
Rot. Bonds5

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

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 58386919) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID58386919
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILES[C-]#[N+]N=C1N(C)CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CN1C
InChIInChI=1S/C27H31N7O/c1-27(2)10-8-18(9-11-27)23-12-19(21-16-33(4)26(32-29-3)34(5)17-21)6-7-20(23)13-24(35)25-30-15-22(14-28)31-25/h6-8,12,15,21H,9-11,13,16-17H2,1-2,4-5H3,(H,30,31)/b32-26-
InChIKeyMYBREPMZAAJCHO-FSRJSHLRSA-N
XLogP4.45
TPSA92.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-(4-(2-(cyanoimino)-1,3-dimethylhexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783104
4-cyano-N-(2-(4,4-dimethylcyclohex-1-enyl)-4-(2,6-dioxopiperidin-4-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783358
2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-N,N-dimethyl-1H-imidazole-5-carboxamide
CID 68288749
1-[5-(2-aminoethyl)-1H-imidazol-2-yl]-3,3-diphenylpropan-1-one
CID 11617365
1-(1-L-histidyl-4-phenyl-4-piperidinyl)ethanone
CID 70734417
1-[(4-Methyl-1H-imidazol-2-YL)methyl]-5,5-diphenylpiperidin-2-one
CID 72856521
(5R)-5-methyl-1-[2-(5-methyl-1H-imidazol-2-yl)ethyl]-5-phenylpiperidin-2-one
CID 97155350
N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 67152706
3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 67585629
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149514339
2-[2-[2-(Cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 158948775
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 58386919) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is [C-]#[N+]N=C1N(C)CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CN1C.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is MYBREPMZAAJCHO-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H31N7O/c1-27(2)10-8-18(9-11-27)23-12-19(21-16-33(4)26(32-29-3)34(5)17-21)6-7-20(23)13-24(35)25-30-15-22(14-28)31-25/h6-8,12,15,21H,9-11,13,16-17H2,1-2,4-5H3,(H,30,31)/b32-26-.
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 58386919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).