N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide

C47H58Cl4N6O8S2 — CID 166943670

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

N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide (PubChem CID 166943670) has the molecular formula C47H58Cl4N6O8S2 and a molecular weight of 1040.96 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]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide.

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]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide
• PubChem CID: 166943670
• Molecular Formula: C47H58Cl4N6O8S2
• Molecular Weight: 1040.96 g/mol
• Exact Mass: 1038.25
• IUPAC Name: N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(SNCCOCCOCCNC(=O)C(O)C(=O)NCCOCCOCCNS(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
• InChI: InChI=1S/C47H58Cl4N6O8S2/c1-56-27-39(37-23-33(48)25-43(50)41(37)29-56)31-3-7-35(8-4-31)66-54-13-17-64-21-19-62-15-11-52-46(59)45(58)47(60)53-12-16-63-20-22-65-18-14-55-67(61)36-9-5-32(6-10-36)40-28-57(2)30-42-38(40)24-34(49)26-44(42)51/h3-10,23-26,39-40,45,54-55,58H,11-22,27-30H2,1-2H3,(H,52,59)(H,53,60)
• InChIKey: QNWXVVKIPURVGC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 162.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.96
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide?

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]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide (CID 166943670) is N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide.

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]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide?

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]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(SNCCOCCOCCNC(=O)C(O)C(=O)NCCOCCOCCNS(=O)c3ccc(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]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide?

The InChIKey is QNWXVVKIPURVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58Cl4N6O8S2/c1-56-27-39(37-23-33(48)25-43(50)41(37)29-56)31-3-7-35(8-4-31)66-54-13-17-64-21-19-62-15-11-52-46(59)45(58)47(60)53-12-16-63-20-22-65-18-14-55-67(61)36-9-5-32(6-10-36)40-28-57(2)30-42-38(40)24-34(49)26-44(42)51/h3-10,23-26,39-40,45,54-55,58H,11-22,27-30H2,1-2H3,(H,52,59)(H,53,60).

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]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide?

N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide has a molecular weight of 1040.96 g/mol, XLogP of 6.02, 26 rotatable bonds, 5 hydrogen bond donors, and 12 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]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]-2-hydroxypropanediamide is sourced from PubChem (CID 166943670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).