1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C56H66Cl4N8O8 — CID 170343624

About 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170343624) has the molecular formula C56H66Cl4N8O8 and a molecular weight of 1121.00 g/mol. Its IUPAC name is 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 170343624
• Molecular Formula: C56H66Cl4N8O8
• Molecular Weight: 1121.00 g/mol
• Exact Mass: 1118.38
• IUPAC Name: 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3ccn(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCn4ccc5ccc(C6CN(C)Cc7c(Cl)cc(Cl)cc76)cc5c4=O)c(=O)c3c2)C1
• InChI: InChI=1S/C56H66Cl4N8O8/c1-65-33-47(45-29-41(57)31-51(59)49(45)35-65)39-7-5-37-9-15-67(53(69)43(37)27-39)17-21-75-25-23-73-19-13-63-55(71)61-11-3-4-12-62-56(72)64-14-20-74-24-26-76-22-18-68-16-10-38-6-8-40(28-44(38)54(68)70)48-34-66(2)36-50-46(48)30-42(58)32-52(50)60/h5-10,15-16,27-32,47-48H,3-4,11-14,17-26,33-36H2,1-2H3,(H2,61,63,71)(H2,62,64,72)
• InChIKey: BUYNXDXQZKBTMX-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 169.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.00
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170343624) is 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3ccn(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCn4ccc5ccc(C6CN(C)Cc7c(Cl)cc(Cl)cc76)cc5c4=O)c(=O)c3c2)C1.

What is the InChIKey of 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is BUYNXDXQZKBTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66Cl4N8O8/c1-65-33-47(45-29-41(57)31-51(59)49(45)35-65)39-7-5-37-9-15-67(53(69)43(37)27-39)17-21-75-25-23-73-19-13-63-55(71)61-11-3-4-12-62-56(72)64-14-20-74-24-26-76-22-18-68-16-10-38-6-8-40(28-44(38)54(68)70)48-34-66(2)36-50-46(48)30-42(58)32-52(50)60/h5-10,15-16,27-32,47-48H,3-4,11-14,17-26,33-36H2,1-2H3,(H2,61,63,71)(H2,62,64,72).

What are the key properties of 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1121.00 g/mol, XLogP of 8.23, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170343624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).