1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C31H36N2O6 — CID 167615277

About 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 167615277) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• PubChem CID: 167615277
• Molecular Formula: C31H36N2O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• SMILES: CCCC(=O)N1CCc2cc(OC)c(OCCc3ccc(OC)c([N+](=O)[O-])c3)cc2C1c1ccc(C)cc1C
• InChI: InChI=1S/C31H36N2O6/c1-6-7-30(34)32-14-12-23-18-28(38-5)29(19-25(23)31(32)24-10-8-20(2)16-21(24)3)39-15-13-22-9-11-27(37-4)26(17-22)33(35)36/h8-11,16-19,31H,6-7,12-15H2,1-5H3
• InChIKey: XPSFNYMUBFJOTM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The IUPAC name of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 167615277) is 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The canonical SMILES for 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CCCC(=O)N1CCc2cc(OC)c(OCCc3ccc(OC)c([N+](=O)[O-])c3)cc2C1c1ccc(C)cc1C.

What is the InChIKey of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The InChIKey is XPSFNYMUBFJOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-6-7-30(34)32-14-12-23-18-28(38-5)29(19-25(23)31(32)24-10-8-20(2)16-21(24)3)39-15-13-22-9-11-27(37-4)26(17-22)33(35)36/h8-11,16-19,31H,6-7,12-15H2,1-5H3.

What are the key properties of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 532.64 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 167615277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).