7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide

C50H62Cl4N4O10S2 — CID 159823733

About 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide

7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide (PubChem CID 159823733) has the molecular formula C50H62Cl4N4O10S2 and a molecular weight of 1085.01 g/mol. Its IUPAC name is 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide.

Molecular Properties

• Compound Name: 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide
• PubChem CID: 159823733
• Molecular Formula: C50H62Cl4N4O10S2
• Molecular Weight: 1085.01 g/mol
• Exact Mass: 1082.27
• IUPAC Name: 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)CCC(=O)CCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
• InChI: InChI=1S/C50H62Cl4N4O10S2/c1-57-31-44(42-27-37(51)29-48(53)46(42)33-57)35-7-3-10-40(25-35)69(61,62)24-6-17-66-21-22-67-18-14-55-50(60)13-12-39(59)9-5-16-65-20-23-68-19-15-56-70(63,64)41-11-4-8-36(26-41)45-32-58(2)34-47-43(45)28-38(52)30-49(47)54/h3-4,7-8,10-11,25-30,44-45,56H,5-6,9,12-24,31-34H2,1-2H3,(H,55,60)
• InChIKey: MGCBZHOIKVOOST-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.01
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide?

The IUPAC name of 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide (CID 159823733) is 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide.

What is the SMILES notation for 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide?

The canonical SMILES for 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)CCC(=O)CCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.

What is the InChIKey of 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide?

The InChIKey is MGCBZHOIKVOOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62Cl4N4O10S2/c1-57-31-44(42-27-37(51)29-48(53)46(42)33-57)35-7-3-10-40(25-35)69(61,62)24-6-17-66-21-22-67-18-14-55-50(60)13-12-39(59)9-5-16-65-20-23-68-19-15-56-70(63,64)41-11-4-8-36(26-41)45-32-58(2)34-47-43(45)28-38(52)30-49(47)54/h3-4,7-8,10-11,25-30,44-45,56H,5-6,9,12-24,31-34H2,1-2H3,(H,55,60).

What are the key properties of 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide?

7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide has a molecular weight of 1085.01 g/mol, XLogP of 7.91, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide is sourced from PubChem (CID 159823733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).