2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C24H29BrN2O4 — CID 60573202

About 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 60573202) has the molecular formula C24H29BrN2O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• PubChem CID: 60573202
• Molecular Formula: C24H29BrN2O4
• Molecular Weight: 489.41 g/mol
• Exact Mass: 488.13
• IUPAC Name: 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)CNC1(c3cccc(Br)c3)CCOCC1)CC2
• InChI: InChI=1S/C24H29BrN2O4/c1-29-21-12-17-6-9-27(16-18(17)13-22(21)30-2)23(28)15-26-24(7-10-31-11-8-24)19-4-3-5-20(25)14-19/h3-5,12-14,26H,6-11,15-16H2,1-2H3
• InChIKey: HRPGCIUIWROBDB-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The IUPAC name of 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 60573202) is 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

What is the SMILES notation for 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The canonical SMILES for 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CNC1(c3cccc(Br)c3)CCOCC1)CC2.

What is the InChIKey of 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The InChIKey is HRPGCIUIWROBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O4/c1-29-21-12-17-6-9-27(16-18(17)13-22(21)30-2)23(28)15-26-24(7-10-31-11-8-24)19-4-3-5-20(25)14-19/h3-5,12-14,26H,6-11,15-16H2,1-2H3.

What are the key properties of 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 489.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 60573202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).