N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide

C26H25N3O8 — CID 42502880

About N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide

N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide (PubChem CID 42502880) has the molecular formula C26H25N3O8 and a molecular weight of 507.50 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide
• PubChem CID: 42502880
• Molecular Formula: C26H25N3O8
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide
• SMILES: COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
• InChI: InChI=1S/C26H25N3O8/c1-34-20-10-7-16(11-21(20)35-2)25-19-14-23(37-4)22(36-3)12-17(19)13-24(30)28(25)27-26(31)15-5-8-18(9-6-15)29(32)33/h5-12,14,25H,13H2,1-4H3,(H,27,31)/t25-/m0/s1
• InChIKey: BYHOKXPCNPLDFP-VWLOTQADSA-N
• XLogP: 3.45
• TPSA: 129.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide?

The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide (CID 42502880) is N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide.

What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide?

The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide is COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.

What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide?

The InChIKey is BYHOKXPCNPLDFP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25N3O8/c1-34-20-10-7-16(11-21(20)35-2)25-19-14-23(37-4)22(36-3)12-17(19)13-24(30)28(25)27-26(31)15-5-8-18(9-6-15)29(32)33/h5-12,14,25H,13H2,1-4H3,(H,27,31)/t25-/m0/s1.

What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide?

N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide has a molecular weight of 507.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 42502880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).