ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate

C23H26N4O4 — CID 58994583

IUPACethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C23H26N4O4/c1-4-31-22(30)19(28)15-5-6-18(27-21(29)20-25-13-16(12-24)26-20)17(11-15)14-7-9-23(2,3)10-8-14/h5-7,11,13,19,28H,4,8-10H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyTZFGUEJSSIOUMY-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.72
Rot. Bonds6

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

ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate (PubChem CID 58994583) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
PubChem CID58994583
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nameethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C23H26N4O4/c1-4-31-22(30)19(28)15-5-6-18(27-21(29)20-25-13-16(12-24)26-20)17(11-15)14-7-9-23(2,3)10-8-14/h5-7,11,13,19,28H,4,8-10H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyTZFGUEJSSIOUMY-UHFFFAOYSA-N
XLogP3.72
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate (CID 58994583) is ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate?
The InChIKey is TZFGUEJSSIOUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-4-31-22(30)19(28)15-5-6-18(27-21(29)20-25-13-16(12-24)26-20)17(11-15)14-7-9-23(2,3)10-8-14/h5-7,11,13,19,28H,4,8-10H2,1-3H3,(H,25,26)(H,27,29).
What are the key properties of ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate?
ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate has a molecular weight of 422.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 58994583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).