1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile

C28H31N3O — CID 58993749

IUPAC1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3(C#N)CCCCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H31N3O/c1-4-23-18-30-26(31-23)25(32)16-21-8-9-22(28(19-29)12-6-5-7-13-28)17-24(21)20-10-14-27(2,3)15-11-20/h1,8-10,17-18H,5-7,11-16H2,2-3H3,(H,30,31)
InChIKeyWZKGIRAGQVPAPU-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.14
Rot. Bonds5

About 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile

1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile (PubChem CID 58993749) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile
PubChem CID58993749
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3(C#N)CCCCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H31N3O/c1-4-23-18-30-26(31-23)25(32)16-21-8-9-22(28(19-29)12-6-5-7-13-28)17-24(21)20-10-14-27(2,3)15-11-20/h1,8-10,17-18H,5-7,11-16H2,2-3H3,(H,30,31)
InChIKeyWZKGIRAGQVPAPU-UHFFFAOYSA-N
XLogP6.14
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
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 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile (CID 58993749) is 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile is C#Cc1cnc(C(=O)Cc2ccc(C3(C#N)CCCCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile?
The InChIKey is WZKGIRAGQVPAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-4-23-18-30-26(31-23)25(32)16-21-8-9-22(28(19-29)12-6-5-7-13-28)17-24(21)20-10-14-27(2,3)15-11-20/h1,8-10,17-18H,5-7,11-16H2,2-3H3,(H,30,31).
What are the key properties of 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile?
1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile has a molecular weight of 425.58 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 58993749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).