2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide

C36H32N6O5 — CID 167274976

About 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide

2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 167274976) has the molecular formula C36H32N6O5 and a molecular weight of 628.69 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 167274976
• Molecular Formula: C36H32N6O5
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: CN(CCn1c2ccccc2c2cccnc21)Cc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C36H32N6O5/c1-40(17-18-41-29-7-3-2-5-25(29)26-6-4-16-37-32(26)41)21-23-10-8-22(9-11-23)20-38-33(44)24-12-13-27-28(19-24)36(47)42(35(27)46)30-14-15-31(43)39-34(30)45/h2-13,16,19,30H,14-15,17-18,20-21H2,1H3,(H,38,44)(H,39,43,45)
• InChIKey: BCRSHMKBLGFHMN-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 133.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	3.65
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)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide (CID 167274976) is 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide is CN(CCn1c2ccccc2c2cccnc21)Cc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

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

The InChIKey is BCRSHMKBLGFHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O5/c1-40(17-18-41-29-7-3-2-5-25(29)26-6-4-16-37-32(26)41)21-23-10-8-22(9-11-23)20-38-33(44)24-12-13-27-28(19-24)36(47)42(35(27)46)30-14-15-31(43)39-34(30)45/h2-13,16,19,30H,14-15,17-18,20-21H2,1H3,(H,38,44)(H,39,43,45).

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

2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 628.69 g/mol, XLogP of 3.65, 9 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)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 167274976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).