ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate

C33H44FNO3 — CID 129194745

About ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate

ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate (PubChem CID 129194745) has the molecular formula C33H44FNO3 and a molecular weight of 521.72 g/mol. Its IUPAC name is ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate
• PubChem CID: 129194745
• Molecular Formula: C33H44FNO3
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.33
• IUPAC Name: ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate
• SMILES: CCOC(=O)Cc1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C1CCC(C)(C)CC1)CC2
• InChI: InChI=1S/C33H44FNO3/c1-7-37-30(36)18-27-20(2)24-12-15-35(23-10-13-33(5,6)14-11-23)19-28(24)22(4)31(27)26-17-29(34)32-25(21(26)3)9-8-16-38-32/h17,23H,7-16,18-19H2,1-6H3
• InChIKey: ICEKYDVRERRTAP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate?

The IUPAC name of ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate (CID 129194745) is ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate?

The canonical SMILES for ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C1CCC(C)(C)CC1)CC2.

What is the InChIKey of ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate?

The InChIKey is ICEKYDVRERRTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FNO3/c1-7-37-30(36)18-27-20(2)24-12-15-35(23-10-13-33(5,6)14-11-23)19-28(24)22(4)31(27)26-17-29(34)32-25(21(26)3)9-8-16-38-32/h17,23H,7-16,18-19H2,1-6H3.

What are the key properties of ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate?

ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate has a molecular weight of 521.72 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4,4-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate is sourced from PubChem (CID 129194745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).