1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid

C64H69Cl4F3N10O8 — CID 129158195

About 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid

1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 129158195) has the molecular formula C64H69Cl4F3N10O8 and a molecular weight of 1305.12 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 129158195
• Molecular Formula: C64H69Cl4F3N10O8
• Molecular Weight: 1305.12 g/mol
• Exact Mass: 1302.40
• IUPAC Name: 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(-c3ccnc(NCCOCCOCCNC(=O)Nc4ccc(NC(=O)NCCOCCOCCNc5cc(-c6cccc(C7CN(C)Cc8c(Cl)cc(Cl)cc87)c6)ccn5)cc4)c3)c2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C62H68Cl4N10O6.C2HF3O2/c1-75-37-53(51-33-47(63)35-57(65)55(51)39-75)45-7-3-5-41(29-45)43-13-15-67-59(31-43)69-17-21-79-25-27-81-23-19-71-61(77)73-49-9-11-50(12-10-49)74-62(78)72-20-24-82-28-26-80-22-18-70-60-32-44(14-16-68-60)42-6-4-8-46(30-42)54-38-76(2)40-56-52(54)34-48(64)36-58(56)66;3-2(4,5)1(6)7/h3-16,29-36,53-54H,17-28,37-40H2,1-2H3,(H,67,69)(H,68,70)(H2,71,73,77)(H2,72,74,78);(H,6,7)
• InChIKey: FFJLVUOIBPLOKJ-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 212.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.12
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid (CID 129158195) is 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(-c3ccnc(NCCOCCOCCNC(=O)Nc4ccc(NC(=O)NCCOCCOCCNc5cc(-c6cccc(C7CN(C)Cc8c(Cl)cc(Cl)cc87)c6)ccn5)cc4)c3)c2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is FFJLVUOIBPLOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68Cl4N10O6.C2HF3O2/c1-75-37-53(51-33-47(63)35-57(65)55(51)39-75)45-7-3-5-41(29-45)43-13-15-67-59(31-43)69-17-21-79-25-27-81-23-19-71-61(77)73-49-9-11-50(12-10-49)74-62(78)72-20-24-82-28-26-80-22-18-70-60-32-44(14-16-68-60)42-6-4-8-46(30-42)54-38-76(2)40-56-52(54)34-48(64)36-58(56)66;3-2(4,5)1(6)7/h3-16,29-36,53-54H,17-28,37-40H2,1-2H3,(H,67,69)(H,68,70)(H2,71,73,77)(H2,72,74,78);(H,6,7).

What are the key properties of 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid?

1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 1305.12 g/mol, XLogP of 12.75, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129158195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).