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

C28H34N4O4 — CID 58993721

IUPACethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C28H34N4O4/c1-4-36-26(34)19-9-13-28(35,14-10-19)20-5-6-23(32-25(33)24-30-17-21(16-29)31-24)22(15-20)18-7-11-27(2,3)12-8-18/h5-7,15,17,19,35H,4,8-14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyROMUIXHOCBTXGU-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.07
Rot. Bonds6

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

ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 58993721) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID58993721
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nameethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C28H34N4O4/c1-4-36-26(34)19-9-13-28(35,14-10-19)20-5-6-23(32-25(33)24-30-17-21(16-29)31-24)22(15-20)18-7-11-27(2,3)12-8-18/h5-7,15,17,19,35H,4,8-14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyROMUIXHOCBTXGU-UHFFFAOYSA-N
XLogP5.07
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate (CID 58993721) is ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.
What is the InChIKey of ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is ROMUIXHOCBTXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-4-36-26(34)19-9-13-28(35,14-10-19)20-5-6-23(32-25(33)24-30-17-21(16-29)31-24)22(15-20)18-7-11-27(2,3)12-8-18/h5-7,15,17,19,35H,4,8-14H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 58993721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).