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

C25H28N4O4 — CID 24874685

IUPAC4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
SMILESCC1(C)CC=C(c2cc(C3(C(=O)O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H28N4O4/c1-24(2)7-5-16(6-8-24)19-13-17(25(23(31)32)9-11-33-12-10-25)3-4-20(19)29-22(30)21-27-15-18(14-26)28-21/h3-5,13,15H,6-12H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyVLFUUNCPLZBXTA-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.26
Rot. Bonds5

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

4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid (PubChem CID 24874685) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
PubChem CID24874685
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
SMILESCC1(C)CC=C(c2cc(C3(C(=O)O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H28N4O4/c1-24(2)7-5-16(6-8-24)19-13-17(25(23(31)32)9-11-33-12-10-25)3-4-20(19)29-22(30)21-27-15-18(14-26)28-21/h3-5,13,15H,6-12H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyVLFUUNCPLZBXTA-UHFFFAOYSA-N
XLogP4.26
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid (CID 24874685) is 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid is CC1(C)CC=C(c2cc(C3(C(=O)O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
The InChIKey is VLFUUNCPLZBXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-24(2)7-5-16(6-8-24)19-13-17(25(23(31)32)9-11-33-12-10-25)3-4-20(19)29-22(30)21-27-15-18(14-26)28-21/h3-5,13,15H,6-12H2,1-2H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 24874685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).