1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C54H66Cl4N8O8 — CID 170343676

About 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170343676) has the molecular formula C54H66Cl4N8O8 and a molecular weight of 1096.98 g/mol. Its IUPAC name is 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 170343676
• Molecular Formula: C54H66Cl4N8O8
• Molecular Weight: 1096.98 g/mol
• Exact Mass: 1094.38
• IUPAC Name: 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)CN(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2Cc4cc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)ccc4C2=O)C3=O)C1
• InChI: InChI=1S/C54H66Cl4N8O8/c1-63-31-45(43-25-39(55)27-49(57)47(43)33-63)35-5-7-41-37(23-35)29-65(51(41)67)13-17-73-21-19-71-15-11-61-53(69)59-9-3-4-10-60-54(70)62-12-16-72-20-22-74-18-14-66-30-38-24-36(6-8-42(38)52(66)68)46-32-64(2)34-48-44(46)26-40(56)28-50(48)58/h5-8,23-28,45-46H,3-4,9-22,29-34H2,1-2H3,(H2,59,61,69)(H2,60,62,70)
• InChIKey: KYLGJTRPWTWELV-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.98
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170343676) is 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)CN(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2Cc4cc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)ccc4C2=O)C3=O)C1.

What is the InChIKey of 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is KYLGJTRPWTWELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66Cl4N8O8/c1-63-31-45(43-25-39(55)27-49(57)47(43)33-63)35-5-7-41-37(23-35)29-65(51(41)67)13-17-73-21-19-71-15-11-61-53(69)59-9-3-4-10-60-54(70)62-12-16-72-20-22-74-18-14-66-30-38-24-36(6-8-42(38)52(66)68)46-32-64(2)34-48-44(46)26-40(56)28-50(48)58/h5-8,23-28,45-46H,3-4,9-22,29-34H2,1-2H3,(H2,59,61,69)(H2,60,62,70).

What are the key properties of 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1096.98 g/mol, XLogP of 7.51, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170343676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).