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

C51H65Cl3N4O10S2 — CID 162260293

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

7-[2-[2-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide (PubChem CID 162260293) has the molecular formula C51H65Cl3N4O10S2 and a molecular weight of 1064.59 g/mol. Its IUPAC name is 7-[2-[2-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-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-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide
• PubChem CID: 162260293
• Molecular Formula: C51H65Cl3N4O10S2
• Molecular Weight: 1064.59 g/mol
• Exact Mass: 1062.32
• IUPAC Name: 7-[2-[2-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide
• SMILES: Cc1cc(Cl)cc2c1CN(C)C[C@H]2c1ccc(S(=O)(=O)NCCOCCOCCCC(=O)CCC(=O)NCCOCCOCCCS(=O)(=O)c2ccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)cc1
• InChI: InChI=1S/C51H65Cl3N4O10S2/c1-36-28-39(52)29-44-46(36)32-57(2)33-47(44)38-9-14-43(15-10-38)70(63,64)56-18-22-68-26-23-65-19-4-6-41(59)11-16-51(60)55-17-21-67-25-24-66-20-5-27-69(61,62)42-12-7-37(8-13-42)48-34-58(3)35-49-45(48)30-40(53)31-50(49)54/h7-10,12-15,28-31,47-48,56H,4-6,11,16-27,32-35H2,1-3H3,(H,55,60)/t47-,48-/m0/s1
• InChIKey: UTNDUDMSTSGKLT-CRKOEVGVSA-N
• XLogP: 7.56
• 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	1064.59
LogP ≤ 5	7.56
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-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-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-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide (CID 162260293) is 7-[2-[2-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-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-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-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-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide is Cc1cc(Cl)cc2c1CN(C)C[C@H]2c1ccc(S(=O)(=O)NCCOCCOCCCC(=O)CCC(=O)NCCOCCOCCCS(=O)(=O)c2ccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)cc1.

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

The InChIKey is UTNDUDMSTSGKLT-CRKOEVGVSA-N. The full InChI is InChI=1S/C51H65Cl3N4O10S2/c1-36-28-39(52)29-44-46(36)32-57(2)33-47(44)38-9-14-43(15-10-38)70(63,64)56-18-22-68-26-23-65-19-4-6-41(59)11-16-51(60)55-17-21-67-25-24-66-20-5-27-69(61,62)42-12-7-37(8-13-42)48-34-58(3)35-49-45(48)30-40(53)31-50(49)54/h7-10,12-15,28-31,47-48,56H,4-6,11,16-27,32-35H2,1-3H3,(H,55,60)/t47-,48-/m0/s1.

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

7-[2-[2-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide has a molecular weight of 1064.59 g/mol, XLogP of 7.56, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[[4-[(4S)-6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide is sourced from PubChem (CID 162260293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).