[2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate

C32H32BrNO7 — CID 101226245

About [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate

[2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate (PubChem CID 101226245) has the molecular formula C32H32BrNO7 and a molecular weight of 622.51 g/mol. Its IUPAC name is [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate.

Molecular Properties

• Compound Name: [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate
• PubChem CID: 101226245
• Molecular Formula: C32H32BrNO7
• Molecular Weight: 622.51 g/mol
• Exact Mass: 621.14
• IUPAC Name: [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate
• SMILES: CCOC(=O)Oc1ccccc1-c1c(Cc2ccc(OC)c(OC)c2)c2n(c1Br)CCc1cc(OC)c(OC)cc1-2
• InChI: InChI=1S/C32H32BrNO7/c1-6-40-32(35)41-24-10-8-7-9-21(24)29-23(15-19-11-12-25(36-2)26(16-19)37-3)30-22-18-28(39-5)27(38-4)17-20(22)13-14-34(30)31(29)33/h7-12,16-18H,6,13-15H2,1-5H3
• InChIKey: OJDBGPISLSLSKP-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 77.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.51
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate?

The IUPAC name of [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate (CID 101226245) is [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate.

What is the SMILES notation for [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate?

The canonical SMILES for [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccccc1-c1c(Cc2ccc(OC)c(OC)c2)c2n(c1Br)CCc1cc(OC)c(OC)cc1-2.

What is the InChIKey of [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate?

The InChIKey is OJDBGPISLSLSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrNO7/c1-6-40-32(35)41-24-10-8-7-9-21(24)29-23(15-19-11-12-25(36-2)26(16-19)37-3)30-22-18-28(39-5)27(38-4)17-20(22)13-14-34(30)31(29)33/h7-12,16-18H,6,13-15H2,1-5H3.

What are the key properties of [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate?

[2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate has a molecular weight of 622.51 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate is sourced from PubChem (CID 101226245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).