1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

C25H32N2O9 — CID 160889405

About 1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide (PubChem CID 160889405) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide.

Molecular Properties

• Compound Name: 1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
• PubChem CID: 160889405
• Molecular Formula: C25H32N2O9
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
• SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CCC(N)=O)cc1OC.OOC#COO
• InChI: InChI=1S/C23H30N2O5.C2H2O4/c1-27-19-6-5-15(12-20(19)28-2)11-18-17-14-22(30-4)21(29-3)13-16(17)7-9-25(18)10-8-23(24)26;3-5-1-2-6-4/h5-6,12-14,18H,7-11H2,1-4H3,(H2,24,26);3-4H/t18-;/m1./s1
• InChIKey: SOBJUBVTBZQUAF-GMUIIQOCSA-N
• XLogP: 2.62
• TPSA: 142.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide (CID 160889405) is 1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide.

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

The canonical SMILES for 1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CCC(N)=O)cc1OC.OOC#COO.

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

The InChIKey is SOBJUBVTBZQUAF-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H30N2O5.C2H2O4/c1-27-19-6-5-15(12-20(19)28-2)11-18-17-14-22(30-4)21(29-3)13-16(17)7-9-25(18)10-8-23(24)26;3-5-1-2-6-4/h5-6,12-14,18H,7-11H2,1-4H3,(H2,24,26);3-4H/t18-;/m1./s1.

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

1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide has a molecular weight of 504.54 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide is sourced from PubChem (CID 160889405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).