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

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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).