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

C36H34N6O4 — CID 167275798

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

2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 167275798) has the molecular formula C36H34N6O4 and a molecular weight of 614.71 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-oxo-3H-isoindole-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-oxo-3H-isoindole-5-carboxamide
• PubChem CID: 167275798
• Molecular Formula: C36H34N6O4
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.26
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
• SMILES: CN(CCn1c2ccccc2c2cccnc21)Cc1ccc(CNC(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C36H34N6O4/c1-40(17-18-41-30-7-3-2-5-28(30)29-6-4-16-37-33(29)41)21-24-10-8-23(9-11-24)20-38-34(44)25-12-13-27-26(19-25)22-42(36(27)46)31-14-15-32(43)39-35(31)45/h2-13,16,19,31H,14-15,17-18,20-22H2,1H3,(H,38,44)(H,39,43,45)
• InChIKey: WOTARINPMSGGQS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• 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	7

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-oxo-3H-isoindole-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-oxo-3H-isoindole-5-carboxamide (CID 167275798) is 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-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-oxo-3H-isoindole-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-oxo-3H-isoindole-5-carboxamide is CN(CCn1c2ccccc2c2cccnc21)Cc1ccc(CNC(=O)c2ccc3c(c2)CN(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-oxo-3H-isoindole-5-carboxamide?

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

2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 614.71 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 167275798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).