N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide

C48H60Cl4N6O7S2 — CID 166943701

About N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide

N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide (PubChem CID 166943701) has the molecular formula C48H60Cl4N6O7S2 and a molecular weight of 1038.99 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide
• PubChem CID: 166943701
• Molecular Formula: C48H60Cl4N6O7S2
• Molecular Weight: 1038.99 g/mol
• Exact Mass: 1036.27
• IUPAC Name: N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(SNCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNSc3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
• InChI: InChI=1S/C48H60Cl4N6O7S2/c1-57-27-41(39-23-35(49)25-45(51)43(39)29-57)33-3-7-37(8-4-33)66-55-13-17-63-21-19-61-15-11-53-47(59)31-65-32-48(60)54-12-16-62-20-22-64-18-14-56-67-38-9-5-34(6-10-38)42-28-58(2)30-44-40(42)24-36(50)26-46(44)52/h3-10,23-26,41-42,55-56H,11-22,27-32H2,1-2H3,(H,53,59)(H,54,60)
• InChIKey: GTHDIWHBBDYTKO-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 134.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.99
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide?

The IUPAC name of N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide (CID 166943701) is N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide.

What is the SMILES notation for N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide?

The canonical SMILES for N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(SNCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNSc3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1.

What is the InChIKey of N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide?

The InChIKey is GTHDIWHBBDYTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60Cl4N6O7S2/c1-57-27-41(39-23-35(49)25-45(51)43(39)29-57)33-3-7-37(8-4-33)66-55-13-17-63-21-19-61-15-11-53-47(59)31-65-32-48(60)54-12-16-62-20-22-64-18-14-56-67-38-9-5-34(6-10-38)42-28-58(2)30-44-40(42)24-36(50)26-46(44)52/h3-10,23-26,41-42,55-56H,11-22,27-32H2,1-2H3,(H,53,59)(H,54,60).

What are the key properties of N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide?

N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide has a molecular weight of 1038.99 g/mol, XLogP of 7.66, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide is sourced from PubChem (CID 166943701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).