3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide

C40H64N12O6 — CID 162453430

About 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide

3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide (PubChem CID 162453430) has the molecular formula C40H64N12O6 and a molecular weight of 809.03 g/mol. Its IUPAC name is 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide
• PubChem CID: 162453430
• Molecular Formula: C40H64N12O6
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.51
• IUPAC Name: 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide
• SMILES: CN1CCN(C2CCCN(C3CNC(C(N)=O)C(NC4CC5CN(CC6CCN(C7CCC8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8C7)CC6)CCN5N4)C3)C2)C1=O
• InChI: InChI=1S/C40H64N12O6/c1-46-13-15-50(40(46)58)26-3-2-10-49(23-26)27-18-31(35(36(41)54)42-20-27)43-33-19-28-22-47(14-16-51(28)45-33)21-24-8-11-48(12-9-24)25-4-5-29-30(17-25)39(57)52(38(29)56)32-6-7-34(53)44-37(32)55/h24-33,35,42-43,45H,2-23H2,1H3,(H2,41,54)(H,44,53,55)
• InChIKey: UYZWRMQJHQTYOV-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 199.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	5
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-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

The IUPAC name of 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide (CID 162453430) is 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide.

What is the SMILES notation for 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

The canonical SMILES for 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide is CN1CCN(C2CCCN(C3CNC(C(N)=O)C(NC4CC5CN(CC6CCN(C7CCC8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8C7)CC6)CCN5N4)C3)C2)C1=O.

What is the InChIKey of 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

The InChIKey is UYZWRMQJHQTYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N12O6/c1-46-13-15-50(40(46)58)26-3-2-10-49(23-26)27-18-31(35(36(41)54)42-20-27)43-33-19-28-22-47(14-16-51(28)45-33)21-24-8-11-48(12-9-24)25-4-5-29-30(17-25)39(57)52(38(29)56)32-6-7-34(53)44-37(32)55/h24-33,35,42-43,45H,2-23H2,1H3,(H2,41,54)(H,44,53,55).

What are the key properties of 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide has a molecular weight of 809.03 g/mol, XLogP of -2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide is sourced from PubChem (CID 162453430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).