4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

C28H34N4O4 — CID 148931365

About 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (PubChem CID 148931365) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
• PubChem CID: 148931365
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
• SMILES: CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
• InChI: InChI=1S/C28H34N4O4/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35)
• InChIKey: PLZYMZWQRCFPLH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?

The IUPAC name of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (CID 148931365) is 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.

What is the SMILES notation for 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?

The canonical SMILES for 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.

What is the InChIKey of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?

The InChIKey is PLZYMZWQRCFPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35).

What are the key properties of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?

4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid has a molecular weight of 490.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is sourced from PubChem (CID 148931365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).