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

C34H45N3O3S — CID 166920927

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

3-[[3-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (PubChem CID 166920927) has the molecular formula C34H45N3O3S and a molecular weight of 575.82 g/mol. Its IUPAC name is 3-[[3-[[(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: 3-[[3-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
• PubChem CID: 166920927
• Molecular Formula: C34H45N3O3S
• Molecular Weight: 575.82 g/mol
• Exact Mass: 575.32
• IUPAC Name: 3-[[3-[[(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)(CNCc1cccc(CSc3cccc(C=O)c3CN(C)C3CCC(=O)NC3=O)c1)C2
• InChI: InChI=1S/C34H45N3O3S/c1-23-12-26-15-27(13-23)17-34(2,16-26)22-35-18-24-6-4-7-25(14-24)21-41-31-9-5-8-28(20-38)29(31)19-37(3)30-10-11-32(39)36-33(30)40/h4-9,14,20,23,26-27,30,35H,10-13,15-19,21-22H2,1-3H3,(H,36,39,40)
• InChIKey: XQHGRRQBHLQUHU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.82
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
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 3-[[3-[[(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 3-[[3-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (CID 166920927) is 3-[[3-[[(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 3-[[3-[[(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 3-[[3-[[(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)(CNCc1cccc(CSc3cccc(C=O)c3CN(C)C3CCC(=O)NC3=O)c1)C2.

What is the InChIKey of 3-[[3-[[(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 XQHGRRQBHLQUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O3S/c1-23-12-26-15-27(13-23)17-34(2,16-26)22-35-18-24-6-4-7-25(14-24)21-41-31-9-5-8-28(20-38)29(31)19-37(3)30-10-11-32(39)36-33(30)40/h4-9,14,20,23,26-27,30,35H,10-13,15-19,21-22H2,1-3H3,(H,36,39,40).

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

3-[[3-[[(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 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[(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 166920927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).