5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide

C38H38N10O5 — CID 168867557

About 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide

5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide (PubChem CID 168867557) has the molecular formula C38H38N10O5 and a molecular weight of 714.79 g/mol. Its IUPAC name is 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide
• PubChem CID: 168867557
• Molecular Formula: C38H38N10O5
• Molecular Weight: 714.79 g/mol
• Exact Mass: 714.30
• IUPAC Name: 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide
• SMILES: NC(=O)c1nnc(-c2cccnc2)nc1Nc1ccc(C2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1
• InChI: InChI=1S/C38H38N10O5/c39-33(50)32-35(43-34(45-44-32)25-2-1-14-40-19-25)41-26-5-3-23(4-6-26)24-12-15-46(16-13-24)20-22-11-17-47(21-22)27-7-8-28-29(18-27)38(53)48(37(28)52)30-9-10-31(49)42-36(30)51/h1-8,14,18-19,22,24,30H,9-13,15-17,20-21H2,(H2,39,50)(H,41,43,45)(H,42,49,51)
• InChIKey: VHYMOVRRUZPVGD-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 196.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide (CID 168867557) is 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(-c2cccnc2)nc1Nc1ccc(C2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1.

What is the InChIKey of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide?

The InChIKey is VHYMOVRRUZPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N10O5/c39-33(50)32-35(43-34(45-44-32)25-2-1-14-40-19-25)41-26-5-3-23(4-6-26)24-12-15-46(16-13-24)20-22-11-17-47(21-22)27-7-8-28-29(18-27)38(53)48(37(28)52)30-9-10-31(49)42-36(30)51/h1-8,14,18-19,22,24,30H,9-13,15-17,20-21H2,(H2,39,50)(H,41,43,45)(H,42,49,51).

What are the key properties of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide?

5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide has a molecular weight of 714.79 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-pyridin-3-yl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 168867557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).