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

C52H70Cl4N8O10S2 — CID 135207433

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

1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 135207433) has the molecular formula C52H70Cl4N8O10S2 and a molecular weight of 1173.12 g/mol. Its IUPAC name is 1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 135207433
• Molecular Formula: C52H70Cl4N8O10S2
• Molecular Weight: 1173.12 g/mol
• Exact Mass: 1170.34
• IUPAC Name: 1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: Cc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(C)c(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)cc1C1CN(C)Cc2c(Cl)cc(Cl)cc21
• InChI: InChI=1S/C52H70Cl4N8O10S2/c1-35-7-9-39(29-41(35)45-31-63(3)33-47-43(45)25-37(53)27-49(47)55)75(67,68)61-15-19-73-23-21-71-17-13-59-51(65)57-11-5-6-12-58-52(66)60-14-18-72-22-24-74-20-16-62-76(69,70)40-10-8-36(2)42(30-40)46-32-64(4)34-48-44(46)26-38(54)28-50(48)56/h7-10,25-30,45-46,61-62H,5-6,11-24,31-34H2,1-4H3,(H2,57,59,65)(H2,58,60,66)
• InChIKey: QLBMPWRKWVMEPS-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 218.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1173.12
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
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-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 135207433) is 1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

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

The canonical SMILES for 1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is Cc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(C)c(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)cc1C1CN(C)Cc2c(Cl)cc(Cl)cc21.

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

The InChIKey is QLBMPWRKWVMEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70Cl4N8O10S2/c1-35-7-9-39(29-41(35)45-31-63(3)33-47-43(45)25-37(53)27-49(47)55)75(67,68)61-15-19-73-23-21-71-17-13-59-51(65)57-11-5-6-12-58-52(66)60-14-18-72-22-24-74-20-16-62-76(69,70)40-10-8-36(2)42(30-40)46-32-64(4)34-48-44(46)26-38(54)28-50(48)56/h7-10,25-30,45-46,61-62H,5-6,11-24,31-34H2,1-4H3,(H2,57,59,65)(H2,58,60,66).

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

1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1173.12 g/mol, XLogP of 6.77, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 135207433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).