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

C23H24N4O4 — CID 24874686

IUPAC4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H24N4O4/c24-13-17-14-25-20(26-17)21(28)27-19-7-6-16(12-18(19)15-4-2-1-3-5-15)23(22(29)30)8-10-31-11-9-23/h4,6-7,12,14H,1-3,5,8-11H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyRAZJIMXQXCSBHB-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.62
Rot. Bonds5

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

4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid (PubChem CID 24874686) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
PubChem CID24874686
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H24N4O4/c24-13-17-14-25-20(26-17)21(28)27-19-7-6-16(12-18(19)15-4-2-1-3-5-15)23(22(29)30)8-10-31-11-9-23/h4,6-7,12,14H,1-3,5,8-11H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyRAZJIMXQXCSBHB-UHFFFAOYSA-N
XLogP3.62
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-cyano-N-(2-(4,4-dimethylcyclohex-1-enyl)-4-(2,6-dioxopiperidin-4-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783358
4-cyano-N-(2-cyclohexenyl-4-(2,6-dioxopiperidin-4-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24785380
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24874885
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24875222
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994369
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide
CID 58994593
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-hydroxyethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11497455
2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid
CID 11510315
4-Cyano-1h-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide trifluoroacetic acid salt
CID 11720104
4-[(4-cyano-1H-imidazole-2-carbonyl)-amino]-3-(4,4-dimethyl-cyclohex-1-enyl)-benzoic acid
CID 24758272
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxyethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24758274
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-1-methyl-ethyl)phenyl]-amide
CID 24759282

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid (CID 24874686) is 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid is N#Cc1cnc(C(=O)Nc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
The InChIKey is RAZJIMXQXCSBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c24-13-17-14-25-20(26-17)21(28)27-19-7-6-16(12-18(19)15-4-2-1-3-5-15)23(22(29)30)8-10-31-11-9-23/h4,6-7,12,14H,1-3,5,8-11H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 3.62, 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-(cyclohexen-1-yl)phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 24874686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).