3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C39H49N13O5 — CID 156551540

About 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 156551540) has the molecular formula C39H49N13O5 and a molecular weight of 779.91 g/mol. Its IUPAC name is 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 156551540
• Molecular Formula: C39H49N13O5
• Molecular Weight: 779.91 g/mol
• Exact Mass: 779.40
• IUPAC Name: 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4cnn(C5CN(CC6CCN(c7ccc8c(c7)C(=O)N([C@@H]7CCCNC7=O)C8=O)CC6)C5)c4)n3)C2)C1=O
• InChI: InChI=1S/C39H49N13O5/c1-46-14-15-50(39(46)57)27-4-3-11-49(23-27)32-18-42-33(34(40)53)35(45-32)44-25-17-43-51(20-25)28-21-47(22-28)19-24-8-12-48(13-9-24)26-6-7-29-30(16-26)38(56)52(37(29)55)31-5-2-10-41-36(31)54/h6-7,16-18,20,24,27-28,31H,2-5,8-15,19,21-23H2,1H3,(H2,40,53)(H,41,54)(H,44,45)/t27-,31-/m1/s1
• InChIKey: ISFMYESJBWLARU-DLFZDVPBSA-N
• XLogP: 1.50
• TPSA: 198.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.91
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 156551540) is 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4cnn(C5CN(CC6CCN(c7ccc8c(c7)C(=O)N([C@@H]7CCCNC7=O)C8=O)CC6)C5)c4)n3)C2)C1=O.

What is the InChIKey of 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is ISFMYESJBWLARU-DLFZDVPBSA-N. The full InChI is InChI=1S/C39H49N13O5/c1-46-14-15-50(39(46)57)27-4-3-11-49(23-27)32-18-42-33(34(40)53)35(45-32)44-25-17-43-51(20-25)28-21-47(22-28)19-24-8-12-48(13-9-24)26-6-7-29-30(16-26)38(56)52(37(29)55)31-5-2-10-41-36(31)54/h6-7,16-18,20,24,27-28,31H,2-5,8-15,19,21-23H2,1H3,(H2,40,53)(H,41,54)(H,44,45)/t27-,31-/m1/s1.

What are the key properties of 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 779.91 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-[[1-[1,3-dioxo-2-[(3R)-2-oxopiperidin-3-yl]isoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156551540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).