2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

C30H41N3O3 — CID 159565472

IUPAC2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C3(O)CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H41N3O3/c1-21-20-31-28(32-21)27(34)18-23-4-5-24(19-26(23)22-6-10-29(2,3)11-7-22)30(35)12-8-25(9-13-30)33-14-16-36-17-15-33/h4-6,19-20,25,35H,7-18H2,1-3H3,(H,31,32)
InChIKeyMHDJESAQXSDCQA-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.20
Rot. Bonds6

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (PubChem CID 159565472) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
PubChem CID159565472
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C3(O)CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H41N3O3/c1-21-20-31-28(32-21)27(34)18-23-4-5-24(19-26(23)22-6-10-29(2,3)11-7-22)30(35)12-8-25(9-13-30)33-14-16-36-17-15-33/h4-6,19-20,25,35H,7-18H2,1-3H3,(H,31,32)
InChIKeyMHDJESAQXSDCQA-UHFFFAOYSA-N
XLogP5.20
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 157167640
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 58993720
3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one
CID 130348922
2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
CID 146884029
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147128564
ethyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
CID 147227843
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
CID 147808840
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147990202
2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 148747146
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149316928
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149470711

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (CID 159565472) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is Cc1cnc(C(=O)Cc2ccc(C3(O)CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The InChIKey is MHDJESAQXSDCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-21-20-31-28(32-21)27(34)18-23-4-5-24(19-26(23)22-6-10-29(2,3)11-7-22)30(35)12-8-25(9-13-30)33-14-16-36-17-15-33/h4-6,19-20,25,35H,7-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone has a molecular weight of 491.68 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 159565472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).