3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide

C40H66N14O6 — CID 162453438

About 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide

3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (PubChem CID 162453438) has the molecular formula C40H66N14O6 and a molecular weight of 839.06 g/mol. Its IUPAC name is 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide
• PubChem CID: 162453438
• Molecular Formula: C40H66N14O6
• Molecular Weight: 839.06 g/mol
• Exact Mass: 838.53
• IUPAC Name: 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(C3CNC(C(N)=O)C(NC4CNC(N5CCN(C[C@H]6CCN(C7CCC8C(=O)N([C@@H]9CCC(=O)NC9=O)C(=O)C8C7)C6)CC5)NC4)N3)C2)C1=O
• InChI: InChI=1S/C40H66N14O6/c1-48-11-16-53(40(48)60)27-3-2-9-52(23-27)31-20-42-33(34(41)56)35(46-31)45-25-18-43-39(44-19-25)50-14-12-49(13-15-50)21-24-8-10-51(22-24)26-4-5-28-29(17-26)38(59)54(37(28)58)30-6-7-32(55)47-36(30)57/h24-31,33,35,39,42-46H,2-23H2,1H3,(H2,41,56)(H,47,55,57)/t24-,25?,26?,27-,28?,29?,30-,31?,33?,35?,39?/m1/s1
• InChIKey: JCABYUZZMFIGDG-XRFUELHQSA-N
• XLogP: -4.15
• TPSA: 223.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.06
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The IUPAC name of 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (CID 162453438) is 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The canonical SMILES for 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide is CN1CCN([C@@H]2CCCN(C3CNC(C(N)=O)C(NC4CNC(N5CCN(C[C@H]6CCN(C7CCC8C(=O)N([C@@H]9CCC(=O)NC9=O)C(=O)C8C7)C6)CC5)NC4)N3)C2)C1=O.

What is the InChIKey of 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The InChIKey is JCABYUZZMFIGDG-XRFUELHQSA-N. The full InChI is InChI=1S/C40H66N14O6/c1-48-11-16-53(40(48)60)27-3-2-9-52(23-27)31-20-42-33(34(41)56)35(46-31)45-25-18-43-39(44-19-25)50-14-12-49(13-15-50)21-24-8-10-51(22-24)26-4-5-28-29(17-26)38(59)54(37(28)58)30-6-7-32(55)47-36(30)57/h24-31,33,35,39,42-46H,2-23H2,1H3,(H2,41,56)(H,47,55,57)/t24-,25?,26?,27-,28?,29?,30-,31?,33?,35?,39?/m1/s1.

What are the key properties of 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide has a molecular weight of 839.06 g/mol, XLogP of -4.15, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1,3-diazinan-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 162453438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).