2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide

C55H74Cl4N6O12S2 — CID 130221872

About 2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide

2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide (PubChem CID 130221872) has the molecular formula C55H74Cl4N6O12S2 and a molecular weight of 1217.17 g/mol. Its IUPAC name is 2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide.

Molecular Properties

• Compound Name: 2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide
• PubChem CID: 130221872
• Molecular Formula: C55H74Cl4N6O12S2
• Molecular Weight: 1217.17 g/mol
• Exact Mass: 1214.36
• IUPAC Name: 2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCC(CCCCC(N)=O)(CCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(N)=O)c2)C1
• InChI: InChI=1S/C55H74Cl4N6O12S2/c1-64-35-47(45-31-41(56)33-51(58)49(45)37-64)39-7-5-9-43(29-39)78(68,69)62-15-19-74-23-27-76-25-21-72-17-13-55(54(61)67,12-4-3-11-53(60)66)14-18-73-22-26-77-28-24-75-20-16-63-79(70,71)44-10-6-8-40(30-44)48-36-65(2)38-50-46(48)32-42(57)34-52(50)59/h5-10,29-34,47-48,62-63H,3-4,11-28,35-38H2,1-2H3,(H2,60,66)(H2,61,67)/t47-,48-/m0/s1
• InChIKey: AYOVZTZAKPCOSG-CRKOEVGVSA-N
• XLogP: 7.11
• TPSA: 240.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.17
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide (CID 130221872) is 2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide.

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

The canonical SMILES for 2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCC(CCCCC(N)=O)(CCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(N)=O)c2)C1.

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

The InChIKey is AYOVZTZAKPCOSG-CRKOEVGVSA-N. The full InChI is InChI=1S/C55H74Cl4N6O12S2/c1-64-35-47(45-31-41(56)33-51(58)49(45)37-64)39-7-5-9-43(29-39)78(68,69)62-15-19-74-23-27-76-25-21-72-17-13-55(54(61)67,12-4-3-11-53(60)66)14-18-73-22-26-77-28-24-75-20-16-63-79(70,71)44-10-6-8-40(30-44)48-36-65(2)38-50-46(48)32-42(57)34-52(50)59/h5-10,29-34,47-48,62-63H,3-4,11-28,35-38H2,1-2H3,(H2,60,66)(H2,61,67)/t47-,48-/m0/s1.

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

2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide has a molecular weight of 1217.17 g/mol, XLogP of 7.11, 36 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide is sourced from PubChem (CID 130221872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).