4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C30H47N3O4S — CID 154689385

About 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 154689385) has the molecular formula C30H47N3O4S and a molecular weight of 545.79 g/mol. Its IUPAC name is 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
• PubChem CID: 154689385
• Molecular Formula: C30H47N3O4S
• Molecular Weight: 545.79 g/mol
• Exact Mass: 545.33
• IUPAC Name: 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCOCCNC1C(C)CC2CC(C)CC1C2
• InChI: InChI=1S/C30H47N3O4S/c1-21-14-23-16-22(2)30(25(15-21)17-23)32-10-11-37-12-13-38-28-7-5-6-24(19-34)27(28)18-33(4)26(20-35)8-9-29(36)31-3/h5-7,19-23,25-26,30,32H,8-18H2,1-4H3,(H,31,36)
• InChIKey: ARISHQUYIAVLMC-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.79
LogP ≤ 5	4.18
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 154689385) is 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCOCCNC1C(C)CC2CC(C)CC1C2.

What is the InChIKey of 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?

The InChIKey is ARISHQUYIAVLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O4S/c1-21-14-23-16-22(2)30(25(15-21)17-23)32-10-11-37-12-13-38-28-7-5-6-24(19-34)27(28)18-33(4)26(20-35)8-9-29(36)31-3/h5-7,19-23,25-26,30,32H,8-18H2,1-4H3,(H,31,36).

What are the key properties of 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?

4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 545.79 g/mol, XLogP of 4.18, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 154689385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).