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

C43H69N11O6 — CID 168851429

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

3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (PubChem CID 168851429) has the molecular formula C43H69N11O6 and a molecular weight of 836.10 g/mol. Its IUPAC name is 3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide
• PubChem CID: 168851429
• Molecular Formula: C43H69N11O6
• Molecular Weight: 836.10 g/mol
• Exact Mass: 835.54
• IUPAC Name: 3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]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(NC4CCC(C5CCN(CC6CC(NC7CCCC8C(=O)N([C@@H]9CCC(=O)NC9=O)C(=O)C78)C6)CC5)CC4)N3)C2)C1=O
• InChI: InChI=1S/C43H69N11O6/c1-50-18-19-53(43(50)60)30-4-3-15-52(24-30)34-22-45-37(38(44)56)39(48-34)47-28-9-7-26(8-10-28)27-13-16-51(17-14-27)23-25-20-29(21-25)46-32-6-2-5-31-36(32)42(59)54(41(31)58)33-11-12-35(55)49-40(33)57/h25-34,36-37,39,45-48H,2-24H2,1H3,(H2,44,56)(H,49,55,57)/t25?,26?,28?,29?,30-,31?,32?,33-,34?,36?,37?,39?/m1/s1
• InChIKey: WQDYBTAQXPZGMQ-LZTIOAFRSA-N
• XLogP: -0.30
• TPSA: 204.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.10
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	6
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 3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The IUPAC name of 3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (CID 168851429) is 3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

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

The canonical SMILES for 3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]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(NC4CCC(C5CCN(CC6CC(NC7CCCC8C(=O)N([C@@H]9CCC(=O)NC9=O)C(=O)C78)C6)CC5)CC4)N3)C2)C1=O.

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

The InChIKey is WQDYBTAQXPZGMQ-LZTIOAFRSA-N. The full InChI is InChI=1S/C43H69N11O6/c1-50-18-19-53(43(50)60)30-4-3-15-52(24-30)34-22-45-37(38(44)56)39(48-34)47-28-9-7-26(8-10-28)27-13-16-51(17-14-27)23-25-20-29(21-25)46-32-6-2-5-31-36(32)42(59)54(41(31)58)33-11-12-35(55)49-40(33)57/h25-34,36-37,39,45-48H,2-24H2,1H3,(H2,44,56)(H,49,55,57)/t25?,26?,28?,29?,30-,31?,32?,33-,34?,36?,37?,39?/m1/s1.

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

3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide has a molecular weight of 836.10 g/mol, XLogP of -0.30, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 168851429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).