1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone

C29H35N3O5 — CID 74734759

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (PubChem CID 74734759) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
• PubChem CID: 74734759
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
• SMILES: COc1ccc(-c2cc(CC3CNCCC3CC(=O)N3CCc4cc(OC)c(OC)cc4C3)no2)cc1
• InChI: InChI=1S/C29H35N3O5/c1-34-25-6-4-19(5-7-25)26-16-24(31-37-26)12-22-17-30-10-8-20(22)15-29(33)32-11-9-21-13-27(35-2)28(36-3)14-23(21)18-32/h4-7,13-14,16,20,22,30H,8-12,15,17-18H2,1-3H3
• InChIKey: KRULFEZSTCQKNB-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 86.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?

The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (CID 74734759) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.

What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?

The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is COc1ccc(-c2cc(CC3CNCCC3CC(=O)N3CCc4cc(OC)c(OC)cc4C3)no2)cc1.

What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?

The InChIKey is KRULFEZSTCQKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-34-25-6-4-19(5-7-25)26-16-24(31-37-26)12-22-17-30-10-8-20(22)15-29(33)32-11-9-21-13-27(35-2)28(36-3)14-23(21)18-32/h4-7,13-14,16,20,22,30H,8-12,15,17-18H2,1-3H3.

What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone has a molecular weight of 505.62 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 74734759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).