ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H43NO4 — CID 129195574

About ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129195574) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 129195574
• Molecular Formula: C28H43NO4
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.32
• IUPAC Name: ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C)c2c(c1C)CC(=O)N(C1CCC(C)(C)CC1)C2
• InChI: InChI=1S/C28H43NO4/c1-10-32-26(31)25(33-27(5,6)7)24-18(3)17(2)22-16-29(23(30)15-21(22)19(24)4)20-11-13-28(8,9)14-12-20/h20,25H,10-16H2,1-9H3/t25-/m0/s1
• InChIKey: SAMRZYBODBTOQA-VWLOTQADSA-N
• XLogP: 5.88
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129195574) is ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C)c2c(c1C)CC(=O)N(C1CCC(C)(C)CC1)C2.

What is the InChIKey of ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is SAMRZYBODBTOQA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H43NO4/c1-10-32-26(31)25(33-27(5,6)7)24-18(3)17(2)22-16-29(23(30)15-21(22)19(24)4)20-11-13-28(8,9)14-12-20/h20,25H,10-16H2,1-9H3/t25-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 457.66 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129195574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).