[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone

C26H26N2O7 — CID 2223283

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

[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone (PubChem CID 2223283) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is [(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
• PubChem CID: 2223283
• Molecular Formula: C26H26N2O7
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.17
• IUPAC Name: [(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
• SMILES: COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
• InChI: InChI=1S/C26H26N2O7/c1-32-21-10-7-18(14-22(21)33-2)25-20-15-24(35-4)23(34-3)13-17(20)11-12-27(25)26(29)16-5-8-19(9-6-16)28(30)31/h5-10,13-15,25H,11-12H2,1-4H3/t25-/m0/s1
• InChIKey: UBINKGNJUBAXBM-VWLOTQADSA-N
• XLogP: 4.42
• TPSA: 100.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone (CID 2223283) is [(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone.

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

The canonical SMILES for [(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone is COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.

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

The InChIKey is UBINKGNJUBAXBM-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-32-21-10-7-18(14-22(21)33-2)25-20-15-24(35-4)23(34-3)13-17(20)11-12-27(25)26(29)16-5-8-19(9-6-16)28(30)31/h5-10,13-15,25H,11-12H2,1-4H3/t25-/m0/s1.

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

[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 478.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 2223283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).