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

C27H35Cl2N3O4S — CID 135245028

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

N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2,2-dimethyl-3-oxopropanamide (PubChem CID 135245028) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 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]-2,2-dimethyl-3-oxopropanamide.

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]-2,2-dimethyl-3-oxopropanamide
• PubChem CID: 135245028
• Molecular Formula: C27H35Cl2N3O4S
• Molecular Weight: 568.57 g/mol
• Exact Mass: 567.17
• IUPAC Name: N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2,2-dimethyl-3-oxopropanamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(SNCCOCCOCCNC(=O)C(C)(C)C=O)c2)C1
• InChI: InChI=1S/C27H35Cl2N3O4S/c1-27(2,18-33)26(34)30-7-9-35-11-12-36-10-8-31-37-21-6-4-5-19(13-21)23-16-32(3)17-24-22(23)14-20(28)15-25(24)29/h4-6,13-15,18,23,31H,7-12,16-17H2,1-3H3,(H,30,34)
• InChIKey: NADCOSCQNWNWNV-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	4.54
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': 'beta-keto/anhydride', '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]-2,2-dimethyl-3-oxopropanamide?

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]-2,2-dimethyl-3-oxopropanamide (CID 135245028) is N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2,2-dimethyl-3-oxopropanamide.

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]-2,2-dimethyl-3-oxopropanamide?

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]-2,2-dimethyl-3-oxopropanamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(SNCCOCCOCCNC(=O)C(C)(C)C=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]-2,2-dimethyl-3-oxopropanamide?

The InChIKey is NADCOSCQNWNWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-27(2,18-33)26(34)30-7-9-35-11-12-36-10-8-31-37-21-6-4-5-19(13-21)23-16-32(3)17-24-22(23)14-20(28)15-25(24)29/h4-6,13-15,18,23,31H,7-12,16-17H2,1-3H3,(H,30,34).

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]-2,2-dimethyl-3-oxopropanamide?

N-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-2,2-dimethyl-3-oxopropanamide has a molecular weight of 568.57 g/mol, XLogP of 4.54, 14 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]-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 135245028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).