3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide

C40H48N10O6 — CID 156551040

About 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 156551040) has the molecular formula C40H48N10O6 and a molecular weight of 764.89 g/mol. Its IUPAC name is 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 156551040
• Molecular Formula: C40H48N10O6
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.38
• IUPAC Name: 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CN(C=O)CCN(C)[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(Cc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)C1
• InChI: InChI=1S/C40H48N10O6/c1-46(24-51)18-19-47(2)29-4-3-15-49(23-29)33-21-42-35(36(41)53)37(44-33)43-28-8-6-26(7-9-28)27-13-16-48(17-14-27)22-25-5-10-30-31(20-25)40(56)50(39(30)55)32-11-12-34(52)45-38(32)54/h5-10,20-21,24,27,29,32H,3-4,11-19,22-23H2,1-2H3,(H2,41,53)(H,43,44)(H,45,52,54)/t29-,32?/m1/s1
• InChIKey: WGQXFGUORPAEGE-UYEDPJPISA-N
• XLogP: 2.09
• TPSA: 194.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide (CID 156551040) is 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide is CN(C=O)CCN(C)[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(Cc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)C1.

What is the InChIKey of 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is WGQXFGUORPAEGE-UYEDPJPISA-N. The full InChI is InChI=1S/C40H48N10O6/c1-46(24-51)18-19-47(2)29-4-3-15-49(23-29)33-21-42-35(36(41)53)37(44-33)43-28-8-6-26(7-9-28)27-13-16-48(17-14-27)22-25-5-10-30-31(20-25)40(56)50(39(30)55)32-11-12-34(52)45-38(32)54/h5-10,20-21,24,27,29,32H,3-4,11-19,22-23H2,1-2H3,(H2,41,53)(H,43,44)(H,45,52,54)/t29-,32?/m1/s1.

What are the key properties of 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 764.89 g/mol, XLogP of 2.09, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-[2-[formyl(methyl)amino]ethyl-methylamino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156551040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).