N',N'-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 130221873

About N',N'-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

N',N'-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 130221873) has the molecular formula C55H74Cl4N6O12S2 and a molecular weight of 1217.17 g/mol. Its IUPAC name is N',N'-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: N',N'-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: 130221873
• Molecular Formula: C55H74Cl4N6O12S2
• Molecular Weight: 1217.17 g/mol
• Exact Mass: 1214.36
• IUPAC Name: N',N'-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)NCCOCCOCCOCCN(CCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)CCCCCC(N)=O)c2)C1
• InChI: InChI=1S/C55H74Cl4N6O12S2/c1-63-36-48(46-32-42(56)34-52(58)50(46)38-63)40-8-6-10-44(30-40)78(68,69)61-14-18-72-22-26-76-28-24-74-20-16-65(55(67)13-5-3-4-12-54(60)66)17-21-75-25-29-77-27-23-73-19-15-62-79(70,71)45-11-7-9-41(31-45)49-37-64(2)39-51-47(49)33-43(57)35-53(51)59/h6-11,30-35,48-49,61-62H,3-5,12-29,36-39H2,1-2H3,(H2,60,66)/t48-,49-/m0/s1
• InChIKey: RGZHPKSEXGRCCW-GTMCEHENSA-N
• XLogP: 7.08
• TPSA: 217.60 Ų
• H-Bond Donors: 3
• 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	7.08
H-Bond Donors ≤ 5	3
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 N',N'-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 N',N'-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 130221873) is N',N'-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 N',N'-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 N',N'-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)NCCOCCOCCOCCN(CCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)CCCCCC(N)=O)c2)C1.

What is the InChIKey of N',N'-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 RGZHPKSEXGRCCW-GTMCEHENSA-N. The full InChI is InChI=1S/C55H74Cl4N6O12S2/c1-63-36-48(46-32-42(56)34-52(58)50(46)38-63)40-8-6-10-44(30-40)78(68,69)61-14-18-72-22-26-76-28-24-74-20-16-65(55(67)13-5-3-4-12-54(60)66)17-21-75-25-29-77-27-23-73-19-15-62-79(70,71)45-11-7-9-41(31-45)49-37-64(2)39-51-47(49)33-43(57)35-53(51)59/h6-11,30-35,48-49,61-62H,3-5,12-29,36-39H2,1-2H3,(H2,60,66)/t48-,49-/m0/s1.

What are the key properties of N',N'-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?

N',N'-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 7.08, 36 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-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 130221873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).