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

C29H35N3O3 — CID 149316928

IUPAC2-[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
SMILESCC1(C)CC=C(c2cc(C3(O)CC4(C)CCC(C)(C3)O4)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H35N3O3/c1-26(2)9-7-19(8-10-26)23-14-21(29(34)17-27(3)11-12-28(4,18-29)35-27)6-5-20(23)13-24(33)25-31-16-22(15-30)32-25/h5-7,14,16,34H,8-13,17-18H2,1-4H3,(H,31,32)
InChIKeyXZRPHTPNQBOIEC-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.61
Rot. Bonds5

About 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

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 (PubChem CID 149316928) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID149316928
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name2-[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
SMILESCC1(C)CC=C(c2cc(C3(O)CC4(C)CCC(C)(C3)O4)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H35N3O3/c1-26(2)9-7-19(8-10-26)23-14-21(29(34)17-27(3)11-12-28(4,18-29)35-27)6-5-20(23)13-24(33)25-31-16-22(15-30)32-25/h5-7,14,16,34H,8-13,17-18H2,1-4H3,(H,31,32)
InChIKeyXZRPHTPNQBOIEC-UHFFFAOYSA-N
XLogP5.61
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(3-hydroxy-1,5-dimethyl-8-oxa-bicyclo[3.2.1]oct-3-yl)-phenyl]-amide
CID 58995069
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
2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386962
5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one
CID 58386976
2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386993
methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
CID 58387013
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2R,4S,5S)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 89970133
carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
CID 123994241
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-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile
CID 130349429
2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
CID 146884029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC=C(c2cc(C3(O)CC4(C)CCC(C)(C3)O4)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 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?
The InChIKey is XZRPHTPNQBOIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-26(2)9-7-19(8-10-26)23-14-21(29(34)17-27(3)11-12-28(4,18-29)35-27)6-5-20(23)13-24(33)25-31-16-22(15-30)32-25/h5-7,14,16,34H,8-13,17-18H2,1-4H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 473.62 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149316928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).