3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C24H31NO3S — CID 43007286

About 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 43007286) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• PubChem CID: 43007286
• Molecular Formula: C24H31NO3S
• Molecular Weight: 413.58 g/mol
• Exact Mass: 413.20
• IUPAC Name: 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• SMILES: COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CCC1CCCCC1)CC2
• InChI: InChI=1S/C24H31NO3S/c1-27-20-15-18-12-13-25(23(26)11-10-17-7-4-3-5-8-17)24(22-9-6-14-29-22)19(18)16-21(20)28-2/h6,9,14-17,24H,3-5,7-8,10-13H2,1-2H3
• InChIKey: DIGYFRPRCQPTAD-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.58
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The IUPAC name of 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 43007286) is 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

What is the SMILES notation for 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The canonical SMILES for 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CCC1CCCCC1)CC2.

What is the InChIKey of 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The InChIKey is DIGYFRPRCQPTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-27-20-15-18-12-13-25(23(26)11-10-17-7-4-3-5-8-17)24(22-9-6-14-29-22)19(18)16-21(20)28-2/h6,9,14-17,24H,3-5,7-8,10-13H2,1-2H3.

What are the key properties of 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 413.58 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 43007286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).