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

C26H33Cl2N3O4S — CID 135244970

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

N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-4-oxobutanamide (PubChem CID 135244970) has the molecular formula C26H33Cl2N3O4S and a molecular weight of 554.54 g/mol. Its IUPAC name is N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-4-oxobutanamide
• PubChem CID: 135244970
• Molecular Formula: C26H33Cl2N3O4S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-4-oxobutanamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(SNCCOCCOCCNC(=O)CCC=O)c2)C1
• InChI: InChI=1S/C26H33Cl2N3O4S/c1-31-17-23(22-15-20(27)16-25(28)24(22)18-31)19-4-2-5-21(14-19)36-30-8-11-35-13-12-34-10-7-29-26(33)6-3-9-32/h2,4-5,9,14-16,23,30H,3,6-8,10-13,17-18H2,1H3,(H,29,33)
• InChIKey: HNKOOPIDUCLSAN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-4-oxobutanamide (CID 135244970) is N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-4-oxobutanamide.

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

The canonical SMILES for N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-4-oxobutanamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(SNCCOCCOCCNC(=O)CCC=O)c2)C1.

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

The InChIKey is HNKOOPIDUCLSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4S/c1-31-17-23(22-15-20(27)16-25(28)24(22)18-31)19-4-2-5-21(14-19)36-30-8-11-35-13-12-34-10-7-29-26(33)6-3-9-32/h2,4-5,9,14-16,23,30H,3,6-8,10-13,17-18H2,1H3,(H,29,33).

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

N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-4-oxobutanamide has a molecular weight of 554.54 g/mol, XLogP of 4.30, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-4-oxobutanamide is sourced from PubChem (CID 135244970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).