3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine

C33H36N2O4 — CID 3055961

About 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine

3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine (PubChem CID 3055961) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine
• PubChem CID: 3055961
• Molecular Formula: C33H36N2O4
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.27
• IUPAC Name: 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine
• SMILES: COc1ccc(-c2c(-c3ccc(CCCN(C)C)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC
• InChI: InChI=1S/C33H36N2O4/c1-34(2)16-7-8-22-9-11-23(12-10-22)27-21-35-17-15-24-18-30(38-5)31(39-6)20-26(24)33(35)32(27)25-13-14-28(36-3)29(19-25)37-4/h9-15,17-21H,7-8,16H2,1-6H3
• InChIKey: FYPJIAANPCRBMZ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 44.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine (CID 3055961) is 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine is COc1ccc(-c2c(-c3ccc(CCCN(C)C)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC.

What is the InChIKey of 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine?

The InChIKey is FYPJIAANPCRBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-34(2)16-7-8-22-9-11-23(12-10-22)27-21-35-17-15-24-18-30(38-5)31(39-6)20-26(24)33(35)32(27)25-13-14-28(36-3)29(19-25)37-4/h9-15,17-21H,7-8,16H2,1-6H3.

What are the key properties of 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine?

3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 524.66 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 3055961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).