1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one

C29H33NO3 — CID 71231390

About 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one

1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one (PubChem CID 71231390) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
• PubChem CID: 71231390
• Molecular Formula: C29H33NO3
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.25
• IUPAC Name: 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCc1c(C)cc(C)cc1C)CC2
• InChI: InChI=1S/C29H33NO3/c1-19-15-20(2)24(21(3)16-19)11-12-28(31)30-14-13-23-17-26(32-4)27(33-5)18-25(23)29(30)22-9-7-6-8-10-22/h6-10,15-18,29H,11-14H2,1-5H3/t29-/m0/s1
• InChIKey: RZHFUYUPKYRFTA-LJAQVGFWSA-N
• XLogP: 5.74
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one?

The IUPAC name of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one (CID 71231390) is 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one.

What is the SMILES notation for 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one?

The canonical SMILES for 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCc1c(C)cc(C)cc1C)CC2.

What is the InChIKey of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one?

The InChIKey is RZHFUYUPKYRFTA-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33NO3/c1-19-15-20(2)24(21(3)16-19)11-12-28(31)30-14-13-23-17-26(32-4)27(33-5)18-25(23)29(30)22-9-7-6-8-10-22/h6-10,15-18,29H,11-14H2,1-5H3/t29-/m0/s1.

What are the key properties of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one?

1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one has a molecular weight of 443.59 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one is sourced from PubChem (CID 71231390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).