methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate

C26H30N4O4 — CID 24874643

IUPACmethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C26H30N4O4/c1-25(2)8-6-17(7-9-25)20-14-18(26(24(32)33-3)10-12-34-13-11-26)4-5-21(20)30-23(31)22-28-16-19(15-27)29-22/h4-6,14,16H,7-13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyRYHRSJWRYLDPMI-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.35
Rot. Bonds5

About methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate

methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate (PubChem CID 24874643) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
PubChem CID24874643
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namemethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C26H30N4O4/c1-25(2)8-6-17(7-9-25)20-14-18(26(24(32)33-3)10-12-34-13-11-26)4-5-21(20)30-23(31)22-28-16-19(15-27)29-22/h4-6,14,16H,7-13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyRYHRSJWRYLDPMI-UHFFFAOYSA-N
XLogP4.35
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate with MolForge

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Related Compounds

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 86616012
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1H-imidazole-2-carboxamide;hydrochloride
CID 24875221
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 68966823
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 144570247
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874887
ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
CID 58994583
S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate
CID 89329861
5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 166734385
methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
CID 58994985
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 58993733
5-cyano-N-[2-(cyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
CID 71157223
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide
CID 143794772

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate (CID 24874643) is methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate is COC(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1.
What is the InChIKey of methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate?
The InChIKey is RYHRSJWRYLDPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-25(2)8-6-17(7-9-25)20-14-18(26(24(32)33-3)10-12-34-13-11-26)4-5-21(20)30-23(31)22-28-16-19(15-27)29-22/h4-6,14,16H,7-13H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate?
methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate is sourced from PubChem (CID 24874643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).