2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione

C36H34N6O4 — CID 167275862

About 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione (PubChem CID 167275862) has the molecular formula C36H34N6O4 and a molecular weight of 614.71 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione
• PubChem CID: 167275862
• Molecular Formula: C36H34N6O4
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.26
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione
• SMILES: CN(CCn1c2ccccc2c2cccnc21)Cc1ccc(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C36H34N6O4/c1-40(17-18-41-30-7-3-2-5-26(30)27-6-4-16-38-33(27)41)22-24-10-8-23(9-11-24)20-37-21-25-12-13-28-29(19-25)36(46)42(35(28)45)31-14-15-32(43)39-34(31)44/h2-13,16,19,31,37H,14-15,17-18,20-22H2,1H3,(H,39,43,44)
• InChIKey: LWLFMNOBYMTMAS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione (CID 167275862) is 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione is CN(CCn1c2ccccc2c2cccnc21)Cc1ccc(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione?

The InChIKey is LWLFMNOBYMTMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O4/c1-40(17-18-41-30-7-3-2-5-26(30)27-6-4-16-38-33(27)41)22-24-10-8-23(9-11-24)20-37-21-25-12-13-28-29(19-25)36(46)42(35(28)45)31-14-15-32(43)39-34(31)44/h2-13,16,19,31,37H,14-15,17-18,20-22H2,1H3,(H,39,43,44).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione has a molecular weight of 614.71 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methylamino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167275862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).