N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

C39H36N10O6 — CID 177370489

About N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (PubChem CID 177370489) has the molecular formula C39H36N10O6 and a molecular weight of 740.78 g/mol. Its IUPAC name is N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
• PubChem CID: 177370489
• Molecular Formula: C39H36N10O6
• Molecular Weight: 740.78 g/mol
• Exact Mass: 740.28
• IUPAC Name: N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCNc4cccc(CNC(=O)c5cccc(NCc6nc(-c7ccncc7)n[nH]6)c5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H36N10O6/c50-32(44-29-10-3-9-28-34(29)39(55)49(38(28)54)30-12-13-33(51)46-37(30)53)11-4-16-41-26-7-1-5-23(19-26)21-43-36(52)25-6-2-8-27(20-25)42-22-31-45-35(48-47-31)24-14-17-40-18-15-24/h1-3,5-10,14-15,17-20,30,41-42H,4,11-13,16,21-22H2,(H,43,52)(H,44,50)(H,45,47,48)(H,46,51,53)
• InChIKey: NBTATBISCXCCKU-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 220.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.78
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The IUPAC name of N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (CID 177370489) is N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

What is the SMILES notation for N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The canonical SMILES for N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCNc4cccc(CNC(=O)c5cccc(NCc6nc(-c7ccncc7)n[nH]6)c5)c4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The InChIKey is NBTATBISCXCCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N10O6/c50-32(44-29-10-3-9-28-34(29)39(55)49(38(28)54)30-12-13-33(51)46-37(30)53)11-4-16-41-26-7-1-5-23(19-26)21-43-36(52)25-6-2-8-27(20-25)42-22-31-45-35(48-47-31)24-14-17-40-18-15-24/h1-3,5-10,14-15,17-20,30,41-42H,4,11-13,16,21-22H2,(H,43,52)(H,44,50)(H,45,47,48)(H,46,51,53).

What are the key properties of N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide has a molecular weight of 740.78 g/mol, XLogP of 3.64, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is sourced from PubChem (CID 177370489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).