2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide

C35H37N3O6 — CID 4869315

About 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide

2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide (PubChem CID 4869315) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide
• PubChem CID: 4869315
• Molecular Formula: C35H37N3O6
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.27
• IUPAC Name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide
• SMILES: COc1ccc(-c2c(-c3ccccc3)c(C(=O)C(=O)NCCCN(C)C)n3ccc4cc(OC)c(OC)cc4c23)cc1OC
• InChI: InChI=1S/C35H37N3O6/c1-37(2)17-10-16-36-35(40)34(39)33-30(22-11-8-7-9-12-22)31(24-13-14-26(41-3)27(20-24)42-4)32-25-21-29(44-6)28(43-5)19-23(25)15-18-38(32)33/h7-9,11-15,18-21H,10,16-17H2,1-6H3,(H,36,40)
• InChIKey: LVDNWRBOKOPEGV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide?

The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide (CID 4869315) is 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide.

What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide?

The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide is COc1ccc(-c2c(-c3ccccc3)c(C(=O)C(=O)NCCCN(C)C)n3ccc4cc(OC)c(OC)cc4c23)cc1OC.

What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide?

The InChIKey is LVDNWRBOKOPEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-37(2)17-10-16-36-35(40)34(39)33-30(22-11-8-7-9-12-22)31(24-13-14-26(41-3)27(20-24)42-4)32-25-21-29(44-6)28(43-5)19-23(25)15-18-38(32)33/h7-9,11-15,18-21H,10,16-17H2,1-6H3,(H,36,40).

What are the key properties of 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide?

2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide has a molecular weight of 595.70 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide is sourced from PubChem (CID 4869315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).