2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C38H61N9O4S — CID 162453423

About 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 162453423) has the molecular formula C38H61N9O4S and a molecular weight of 740.03 g/mol. Its IUPAC name is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 162453423
• Molecular Formula: C38H61N9O4S
• Molecular Weight: 740.03 g/mol
• Exact Mass: 739.46
• IUPAC Name: 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: O=C1CC[C@H](N2C(=O)C3CCC(N4CC[C@H](CN5CCC(C6CCC(NC7NC(C8NCCS8)CN8CCNC78)CC6)CC5)C4)CC3C2=O)C(=O)N1
• InChI: InChI=1S/C38H61N9O4S/c48-32-8-7-31(35(49)43-32)47-37(50)28-6-5-27(19-29(28)38(47)51)45-16-9-23(21-45)20-44-14-10-25(11-15-44)24-1-3-26(4-2-24)41-33-34-39-12-17-46(34)22-30(42-33)36-40-13-18-52-36/h23-31,33-34,36,39-42H,1-22H2,(H,43,48,49)/t23-,24?,26?,27?,28?,29?,30?,31+,33?,34?,36?/m1/s1
• InChIKey: SPWPBBPLSFSDOB-OWYGAHIZSA-N
• XLogP: 0.32
• TPSA: 141.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.03
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	5
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 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 162453423) is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1CC[C@H](N2C(=O)C3CCC(N4CC[C@H](CN5CCC(C6CCC(NC7NC(C8NCCS8)CN8CCNC78)CC6)CC5)C4)CC3C2=O)C(=O)N1.

What is the InChIKey of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is SPWPBBPLSFSDOB-OWYGAHIZSA-N. The full InChI is InChI=1S/C38H61N9O4S/c48-32-8-7-31(35(49)43-32)47-37(50)28-6-5-27(19-29(28)38(47)51)45-16-9-23(21-45)20-44-14-10-25(11-15-44)24-1-3-26(4-2-24)41-33-34-39-12-17-46(34)22-30(42-33)36-40-13-18-52-36/h23-31,33-34,36,39-42H,1-22H2,(H,43,48,49)/t23-,24?,26?,27?,28?,29?,30?,31+,33?,34?,36?/m1/s1.

What are the key properties of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 740.03 g/mol, XLogP of 0.32, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(3R)-3-[[4-[4-[[6-(1,3-thiazolidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazin-8-yl]amino]cyclohexyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 162453423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).