(3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione

C39H62N8O4S — CID 168851438

About (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione

(3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione (PubChem CID 168851438) has the molecular formula C39H62N8O4S and a molecular weight of 739.04 g/mol. Its IUPAC name is (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione
• PubChem CID: 168851438
• Molecular Formula: C39H62N8O4S
• Molecular Weight: 739.04 g/mol
• Exact Mass: 738.46
• IUPAC Name: (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](C2C(=O)C3CCC(N4CC[C@H](CN5CCC(C6CCC(NC7NC(C8NCCS8)CN8CCNC78)CC6)CC5)C4)CC3C2=O)C(=O)N1
• InChI: InChI=1S/C39H62N8O4S/c48-32-8-7-29(38(51)44-32)33-34(49)28-6-5-27(19-30(28)35(33)50)46-16-9-23(21-46)20-45-14-10-25(11-15-45)24-1-3-26(4-2-24)42-36-37-40-12-17-47(37)22-31(43-36)39-41-13-18-52-39/h23-31,33,36-37,39-43H,1-22H2,(H,44,48,51)/t23-,24?,26?,27?,28?,29-,30?,31?,33?,36?,37?,39?/m1/s1
• InChIKey: XMIVXISRLBQAOV-UAZFHVLTSA-N
• XLogP: 0.97
• TPSA: 138.15 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	739.04
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione (CID 168851438) is (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione is O=C1CC[C@H](C2C(=O)C3CCC(N4CC[C@H](CN5CCC(C6CCC(NC7NC(C8NCCS8)CN8CCNC78)CC6)CC5)C4)CC3C2=O)C(=O)N1.

What is the InChIKey of (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione?

The InChIKey is XMIVXISRLBQAOV-UAZFHVLTSA-N. The full InChI is InChI=1S/C39H62N8O4S/c48-32-8-7-29(38(51)44-32)33-34(49)28-6-5-27(19-30(28)35(33)50)46-16-9-23(21-46)20-45-14-10-25(11-15-45)24-1-3-26(4-2-24)42-36-37-40-12-17-47(37)22-31(43-36)39-41-13-18-52-39/h23-31,33,36-37,39-43H,1-22H2,(H,44,48,51)/t23-,24?,26?,27?,28?,29-,30?,31?,33?,36?,37?,39?/m1/s1.

What are the key properties of (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione?

(3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione has a molecular weight of 739.04 g/mol, XLogP of 0.97, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[1,3-dioxo-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-hexahydroinden-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168851438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).