4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

C34H45N3O3S — CID 166921276

About 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (PubChem CID 166921276) has the molecular formula C34H45N3O3S and a molecular weight of 575.82 g/mol. Its IUPAC name is 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
• PubChem CID: 166921276
• Molecular Formula: C34H45N3O3S
• Molecular Weight: 575.82 g/mol
• Exact Mass: 575.32
• IUPAC Name: 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
• SMILES: CC1CC2CC(C1)CC(C)(N(C)Cc1ccc(CSc3ccc(C=O)c(CN(C)C4CCC(=O)NC4=O)c3)cc1)C2
• InChI: InChI=1S/C34H45N3O3S/c1-23-13-26-15-27(14-23)18-34(2,17-26)37(4)19-24-5-7-25(8-6-24)22-41-30-10-9-28(21-38)29(16-30)20-36(3)31-11-12-32(39)35-33(31)40/h5-10,16,21,23,26-27,31H,11-15,17-20,22H2,1-4H3,(H,35,39,40)
• InChIKey: RJXQUKHMZJKJFP-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.82
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?

The IUPAC name of 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (CID 166921276) is 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.

What is the SMILES notation for 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?

The canonical SMILES for 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is CC1CC2CC(C1)CC(C)(N(C)Cc1ccc(CSc3ccc(C=O)c(CN(C)C4CCC(=O)NC4=O)c3)cc1)C2.

What is the InChIKey of 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?

The InChIKey is RJXQUKHMZJKJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O3S/c1-23-13-26-15-27(14-23)18-34(2,17-26)37(4)19-24-5-7-25(8-6-24)22-41-30-10-9-28(21-38)29(16-30)20-36(3)31-11-12-32(39)35-33(31)40/h5-10,16,21,23,26-27,31H,11-15,17-20,22H2,1-4H3,(H,35,39,40).

What are the key properties of 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?

4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde has a molecular weight of 575.82 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 166921276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).