[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone

C27H28N2O6 — CID 5085394

About [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone

[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone (PubChem CID 5085394) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
• PubChem CID: 5085394
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
• SMILES: COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2
• InChI: InChI=1S/C27H28N2O6/c1-17-11-18(2)13-22(12-17)35-16-24-23-15-26(34-4)25(33-3)14-20(23)9-10-28(24)27(30)19-5-7-21(8-6-19)29(31)32/h5-8,11-15,24H,9-10,16H2,1-4H3
• InChIKey: SHSXKWHFEKXTDQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.05
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-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone (CID 5085394) is [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone is COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2.

What is the InChIKey of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The InChIKey is SHSXKWHFEKXTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-17-11-18(2)13-22(12-17)35-16-24-23-15-26(34-4)25(33-3)14-20(23)9-10-28(24)27(30)19-5-7-21(8-6-19)29(31)32/h5-8,11-15,24H,9-10,16H2,1-4H3.

What are the key properties of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 476.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 5085394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).