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

C30H29ClN2O5 — CID 46095990

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

1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone (PubChem CID 46095990) has the molecular formula C30H29ClN2O5 and a molecular weight of 533.02 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
• PubChem CID: 46095990
• Molecular Formula: C30H29ClN2O5
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.18
• IUPAC Name: 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
• SMILES: COc1cccc(-c2nc(CC(=O)N3CCc4cc(OC)c(OC)cc4C3c3ccccc3Cl)c(C)o2)c1
• InChI: InChI=1S/C30H29ClN2O5/c1-18-25(32-30(38-18)20-8-7-9-21(14-20)35-2)17-28(34)33-13-12-19-15-26(36-3)27(37-4)16-23(19)29(33)22-10-5-6-11-24(22)31/h5-11,14-16,29H,12-13,17H2,1-4H3
• InChIKey: MBRCFKAPJGXNQW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 74.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone (CID 46095990) is 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone.

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

The canonical SMILES for 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone is COc1cccc(-c2nc(CC(=O)N3CCc4cc(OC)c(OC)cc4C3c3ccccc3Cl)c(C)o2)c1.

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

The InChIKey is MBRCFKAPJGXNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O5/c1-18-25(32-30(38-18)20-8-7-9-21(14-20)35-2)17-28(34)33-13-12-19-15-26(36-3)27(37-4)16-23(19)29(33)22-10-5-6-11-24(22)31/h5-11,14-16,29H,12-13,17H2,1-4H3.

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

1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone has a molecular weight of 533.02 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 46095990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).