N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C27H30N4O — CID 58993715

IUPACN-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(C#N)CCCCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C27H30N4O/c1-4-21-17-29-24(30-21)25(32)31-23-9-8-20(27(18-28)12-6-5-7-13-27)16-22(23)19-10-14-26(2,3)15-11-19/h1,8-10,16-17H,5-7,11-15H2,2-3H3,(H,29,30)(H,31,32)
InChIKeyJEYAYZVHFRRMHE-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.96
Rot. Bonds4

About N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58993715) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58993715
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC NameN-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(C#N)CCCCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C27H30N4O/c1-4-21-17-29-24(30-21)25(32)31-23-9-8-20(27(18-28)12-6-5-7-13-27)16-22(23)19-10-14-26(2,3)15-11-19/h1,8-10,16-17H,5-7,11-15H2,2-3H3,(H,29,30)(H,31,32)
InChIKeyJEYAYZVHFRRMHE-UHFFFAOYSA-N
XLogP5.96
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58993715) is N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(C#N)CCCCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is JEYAYZVHFRRMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-4-21-17-29-24(30-21)25(32)31-23-9-8-20(27(18-28)12-6-5-7-13-27)16-22(23)19-10-14-26(2,3)15-11-19/h1,8-10,16-17H,5-7,11-15H2,2-3H3,(H,29,30)(H,31,32).
What are the key properties of N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyanocyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).