4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate

C95H121Cl6N11O25 — CID 160826826

About 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate

4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate (PubChem CID 160826826) has the molecular formula C95H121Cl6N11O25 and a molecular weight of 2029.78 g/mol. Its IUPAC name is 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate.

Molecular Properties

• Compound Name: 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate
• PubChem CID: 160826826
• Molecular Formula: C95H121Cl6N11O25
• Molecular Weight: 2029.78 g/mol
• Exact Mass: 2025.67
• IUPAC Name: 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)CCCOCCOCCOCCCC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNC(=O)Nc3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)CCCOCCOCCOCCN)c2)C1.O=C(CN1C(=O)CCC1=O)C(O)C(O)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C56H72Cl4N6O12.C26H35Cl2N3O4.C13H14N2O9/c1-65-33-45(43-29-39(57)31-49(59)47(43)35-65)37-7-3-9-41(27-37)63-52(68)12-6-16-74-20-24-77-23-19-73-15-5-11-51(67)53(69)54(70)55(71)61-13-17-75-21-25-78-26-22-76-18-14-62-56(72)64-42-10-4-8-38(28-42)46-34-66(2)36-48-44(46)30-40(58)32-50(48)60;1-31-17-23(22-15-20(27)16-25(28)24(22)18-31)19-4-2-5-21(14-19)30-26(32)6-3-8-33-10-12-35-13-11-34-9-7-29;16-6(5-14-7(17)1-2-8(14)18)11(21)12(22)13(23)24-15-9(19)3-4-10(15)20/h3-4,7-10,27-32,45-46,53-54,69-70H,5-6,11-26,33-36H2,1-2H3,(H,61,71)(H,63,68)(H2,62,64,72);2,4-5,14-16,23H,3,6-13,17-18,29H2,1H3,(H,30,32);11-12,21-22H,1-5H2
• InChIKey: SGHAXJPHWPWKSR-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 463.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 53
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2029.78
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate?

The IUPAC name of 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate (CID 160826826) is 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate.

What is the SMILES notation for 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate?

The canonical SMILES for 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)CCCOCCOCCOCCCC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNC(=O)Nc3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)CCCOCCOCCOCCN)c2)C1.O=C(CN1C(=O)CCC1=O)C(O)C(O)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate?

The InChIKey is SGHAXJPHWPWKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72Cl4N6O12.C26H35Cl2N3O4.C13H14N2O9/c1-65-33-45(43-29-39(57)31-49(59)47(43)35-65)37-7-3-9-41(27-37)63-52(68)12-6-16-74-20-24-77-23-19-73-15-5-11-51(67)53(69)54(70)55(71)61-13-17-75-21-25-78-26-22-76-18-14-62-56(72)64-42-10-4-8-38(28-42)46-34-66(2)36-48-44(46)30-40(58)32-50(48)60;1-31-17-23(22-15-20(27)16-25(28)24(22)18-31)19-4-2-5-21(14-19)30-26(32)6-3-8-33-10-12-35-13-11-34-9-7-29;16-6(5-14-7(17)1-2-8(14)18)11(21)12(22)13(23)24-15-9(19)3-4-10(15)20/h3-4,7-10,27-32,45-46,53-54,69-70H,5-6,11-26,33-36H2,1-2H3,(H,61,71)(H,63,68)(H2,62,64,72);2,4-5,14-16,23H,3,6-13,17-18,29H2,1H3,(H,30,32);11-12,21-22H,1-5H2.

What are the key properties of 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate?

4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate has a molecular weight of 2029.78 g/mol, XLogP of 8.61, 53 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;7-[2-[2-[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-oxobutoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)-2,3-dihydroxy-4-oxopentanoate is sourced from PubChem (CID 160826826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).