2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione

C37H36FN5O5S — CID 146184671

About 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione (PubChem CID 146184671) has the molecular formula C37H36FN5O5S and a molecular weight of 681.79 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione
• PubChem CID: 146184671
• Molecular Formula: C37H36FN5O5S
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione
• SMILES: CN(CCCCCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
• InChI: InChI=1S/C37H36FN5O5S/c1-42(20-21-8-10-22(11-9-21)33-24-14-15-39-34(45)26-18-23(38)19-27(40-33)31(24)26)16-3-2-4-17-49-29-7-5-6-25-32(29)37(48)43(36(25)47)28-12-13-30(44)41-35(28)46/h5-11,18-19,28,40H,2-4,12-17,20H2,1H3,(H,39,45)(H,41,44,46)
• InChIKey: HSAYVWIPCJBFPC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 131.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione (CID 146184671) is 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione is CN(CCCCCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione?

The InChIKey is HSAYVWIPCJBFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O5S/c1-42(20-21-8-10-22(11-9-21)33-24-14-15-39-34(45)26-18-23(38)19-27(40-33)31(24)26)16-3-2-4-17-49-29-7-5-6-25-32(29)37(48)43(36(25)47)28-12-13-30(44)41-35(28)46/h5-11,18-19,28,40H,2-4,12-17,20H2,1H3,(H,39,45)(H,41,44,46).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione has a molecular weight of 681.79 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[5-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]pentylsulfanyl]isoindole-1,3-dione is sourced from PubChem (CID 146184671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).