1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea

C58H70Cl4N8O8 — CID 118104371

About 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea

1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea (PubChem CID 118104371) has the molecular formula C58H70Cl4N8O8 and a molecular weight of 1149.06 g/mol. Its IUPAC name is 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
• PubChem CID: 118104371
• Molecular Formula: C58H70Cl4N8O8
• Molecular Weight: 1149.06 g/mol
• Exact Mass: 1146.41
• IUPAC Name: 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
• SMILES: O=C(NCCCc1cc(Cl)c(COC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl)NCCOCCOCCNC(=O)NCCCc1cc(Cl)c(COC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl
• InChI: InChI=1S/C58H70Cl4N8O8/c59-45-35-41(37-77-57(17-18-57)53(71)69-27-25-67(43-13-14-43)49-9-1-3-11-51(49)69)47(61)33-39(45)7-5-21-63-55(73)65-23-29-75-31-32-76-30-24-66-56(74)64-22-6-8-40-34-48(62)42(36-46(40)60)38-78-58(19-20-58)54(72)70-28-26-68(44-15-16-44)50-10-2-4-12-52(50)70/h1-4,9-12,33-36,43-44H,5-8,13-32,37-38H2,(H2,63,65,73)(H2,64,66,74)
• InChIKey: VFWKNPQJJVRAHG-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.06
LogP ≤ 5	9.63
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-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?

The IUPAC name of 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea (CID 118104371) is 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea.

What is the SMILES notation for 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?

The canonical SMILES for 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea is O=C(NCCCc1cc(Cl)c(COC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl)NCCOCCOCCNC(=O)NCCCc1cc(Cl)c(COC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl.

What is the InChIKey of 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?

The InChIKey is VFWKNPQJJVRAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70Cl4N8O8/c59-45-35-41(37-77-57(17-18-57)53(71)69-27-25-67(43-13-14-43)49-9-1-3-11-51(49)69)47(61)33-39(45)7-5-21-63-55(73)65-23-29-75-31-32-76-30-24-66-56(74)64-22-6-8-40-34-48(62)42(36-46(40)60)38-78-58(19-20-58)54(72)70-28-26-68(44-15-16-44)50-10-2-4-12-52(50)70/h1-4,9-12,33-36,43-44H,5-8,13-32,37-38H2,(H2,63,65,73)(H2,64,66,74).

What are the key properties of 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?

1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea has a molecular weight of 1149.06 g/mol, XLogP of 9.63, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propyl]-3-[2-[2-[2-[3-[2,5-dichloro-4-[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]oxymethyl]phenyl]propylcarbamoylamino]ethoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 118104371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).