butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride

C60H77ClN8O8 — CID 159701192

About butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride

butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride (PubChem CID 159701192) has the molecular formula C60H77ClN8O8 and a molecular weight of 1073.78 g/mol. Its IUPAC name is butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride.

Molecular Properties

• Compound Name: butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride
• PubChem CID: 159701192
• Molecular Formula: C60H77ClN8O8
• Molecular Weight: 1073.78 g/mol
• Exact Mass: 1072.56
• IUPAC Name: butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride
• SMILES: CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.CCCCOC(=O)C1(C)CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1.Cl
• InChI: InChI=1S/C32H42N4O4.C28H34N4O4.ClH/c1-7-8-15-39-29(38)32(6)18-23(17-31(4,5)40-32)25-10-9-22(16-26(37)28-34-20-24(19-33)35-28)27(36-25)21-11-13-30(2,3)14-12-21;1-26(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;/h9-11,20,23H,7-8,12-18H2,1-6H3,(H,34,35);6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35);1H
• InChIKey: CSSSLHFYPOBYPK-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 246.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.78
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride (CID 159701192) is butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride.

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

The canonical SMILES for butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.CCCCOC(=O)C1(C)CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1.Cl.

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

The InChIKey is CSSSLHFYPOBYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4.C28H34N4O4.ClH/c1-7-8-15-39-29(38)32(6)18-23(17-31(4,5)40-32)25-10-9-22(16-26(37)28-34-20-24(19-33)35-28)27(36-25)21-11-13-30(2,3)14-12-21;1-26(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;/h9-11,20,23H,7-8,12-18H2,1-6H3,(H,34,35);6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35);1H.

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

butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride has a molecular weight of 1073.78 g/mol, XLogP of 12.10, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;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;hydrochloride is sourced from PubChem (CID 159701192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).