1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C24H24F3NO5 — CID 102030479

About 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 102030479) has the molecular formula C24H24F3NO5 and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 102030479
• Molecular Formula: C24H24F3NO5
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.16
• IUPAC Name: 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• SMILES: C#Cc1cc(OC)c(OC)cc1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C(F)(F)F
• InChI: InChI=1S/C24H24F3NO5/c1-6-14-10-19(30-2)21(32-4)12-16(14)9-18-17-13-22(33-5)20(31-3)11-15(17)7-8-28(18)23(29)24(25,26)27/h1,10-13,18H,7-9H2,2-5H3/t18-/m1/s1
• InChIKey: DSVCMSLPGIVVSR-GOSISDBHSA-N
• XLogP: 3.93
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 102030479) is 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is C#Cc1cc(OC)c(OC)cc1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C(F)(F)F.

What is the InChIKey of 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The InChIKey is DSVCMSLPGIVVSR-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24F3NO5/c1-6-14-10-19(30-2)21(32-4)12-16(14)9-18-17-13-22(33-5)20(31-3)11-15(17)7-8-28(18)23(29)24(25,26)27/h1,10-13,18H,7-9H2,2-5H3/t18-/m1/s1.

What are the key properties of 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 463.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 102030479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).