2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol

C32H38ClNO7 — CID 68953027

About 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol

2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol (PubChem CID 68953027) has the molecular formula C32H38ClNO7 and a molecular weight of 584.11 g/mol. Its IUPAC name is 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol
• PubChem CID: 68953027
• Molecular Formula: C32H38ClNO7
• Molecular Weight: 584.11 g/mol
• Exact Mass: 583.23
• IUPAC Name: 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol
• SMILES: COc1cc2c(cc1OCc1ccccc1)C1Cc3c(Cl)cc(OC)c(OCCOCCOCCO)c3CN1CC2
• InChI: InChI=1S/C32H38ClNO7/c1-36-29-16-23-8-9-34-20-26-25(17-28(34)24(23)18-30(29)41-21-22-6-4-3-5-7-22)27(33)19-31(37-2)32(26)40-15-14-39-13-12-38-11-10-35/h3-7,16,18-19,28,35H,8-15,17,20-21H2,1-2H3
• InChIKey: PURBFZAFTUPMNZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.11
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol (CID 68953027) is 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol is COc1cc2c(cc1OCc1ccccc1)C1Cc3c(Cl)cc(OC)c(OCCOCCOCCO)c3CN1CC2.

What is the InChIKey of 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol?

The InChIKey is PURBFZAFTUPMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClNO7/c1-36-29-16-23-8-9-34-20-26-25(17-28(34)24(23)18-30(29)41-21-22-6-4-3-5-7-22)27(33)19-31(37-2)32(26)40-15-14-39-13-12-38-11-10-35/h3-7,16,18-19,28,35H,8-15,17,20-21H2,1-2H3.

What are the key properties of 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol?

2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol has a molecular weight of 584.11 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 68953027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).