(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide

C35H37FN2O5 — CID 71663113

About (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide

(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide (PubChem CID 71663113) has the molecular formula C35H37FN2O5 and a molecular weight of 584.69 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide
• PubChem CID: 71663113
• Molecular Formula: C35H37FN2O5
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.27
• IUPAC Name: (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide
• SMILES: COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2[C@@H](C(=O)NCc2ccccc2F)c2ccccc2)cc1OC
• InChI: InChI=1S/C35H37FN2O5/c1-40-30-15-14-23(19-31(30)41-2)18-29-27-21-33(43-4)32(42-3)20-25(27)16-17-38(29)34(24-10-6-5-7-11-24)35(39)37-22-26-12-8-9-13-28(26)36/h5-15,19-21,29,34H,16-18,22H2,1-4H3,(H,37,39)/t29-,34+/m0/s1
• InChIKey: IRAHDGQAOUOJJR-ZBWWXOROSA-N
• XLogP: 6.06
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide?

The IUPAC name of (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide (CID 71663113) is (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide.

What is the SMILES notation for (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide?

The canonical SMILES for (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide is COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2[C@@H](C(=O)NCc2ccccc2F)c2ccccc2)cc1OC.

What is the InChIKey of (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide?

The InChIKey is IRAHDGQAOUOJJR-ZBWWXOROSA-N. The full InChI is InChI=1S/C35H37FN2O5/c1-40-30-15-14-23(19-31(30)41-2)18-29-27-21-33(43-4)32(42-3)20-25(27)16-17-38(29)34(24-10-6-5-7-11-24)35(39)37-22-26-12-8-9-13-28(26)36/h5-15,19-21,29,34H,16-18,22H2,1-4H3,(H,37,39)/t29-,34+/m0/s1.

What are the key properties of (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide?

(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide has a molecular weight of 584.69 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 71663113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).