3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide

C43H71N11O5 — CID 168851415

About 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide

3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (PubChem CID 168851415) has the molecular formula C43H71N11O5 and a molecular weight of 822.11 g/mol. Its IUPAC name is 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide
• PubChem CID: 168851415
• Molecular Formula: C43H71N11O5
• Molecular Weight: 822.11 g/mol
• Exact Mass: 821.56
• IUPAC Name: 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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(N5CCC6(CCN(CC7CCC8C(=O)N([C@@H]9CCC(=O)NC9=O)CC8C7)CC6)CC5)CC4)N3)C2)C1=O
• InChI: InChI=1S/C43H71N11O5/c1-49-21-22-53(42(49)59)32-3-2-16-52(27-32)35-24-45-37(38(44)56)39(47-35)46-30-5-7-31(8-6-30)51-19-14-43(15-20-51)12-17-50(18-13-43)25-28-4-9-33-29(23-28)26-54(41(33)58)34-10-11-36(55)48-40(34)57/h28-35,37,39,45-47H,2-27H2,1H3,(H2,44,56)(H,48,55,57)/t28?,29?,30?,31?,32-,33?,34-,35?,37?,39?/m1/s1
• InChIKey: OWLNAWZSOSMNPY-AYTUXUISSA-N
• XLogP: 0.28
• TPSA: 178.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.11
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The IUPAC name of 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (CID 168851415) is 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The canonical SMILES for 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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(N5CCC6(CCN(CC7CCC8C(=O)N([C@@H]9CCC(=O)NC9=O)CC8C7)CC6)CC5)CC4)N3)C2)C1=O.

What is the InChIKey of 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The InChIKey is OWLNAWZSOSMNPY-AYTUXUISSA-N. The full InChI is InChI=1S/C43H71N11O5/c1-49-21-22-53(42(49)59)32-3-2-16-52(27-32)35-24-45-37(38(44)56)39(47-35)46-30-5-7-31(8-6-30)51-19-14-43(15-20-51)12-17-50(18-13-43)25-28-4-9-33-29(23-28)26-54(41(33)58)34-10-11-36(55)48-40(34)57/h28-35,37,39,45-47H,2-27H2,1H3,(H2,44,56)(H,48,55,57)/t28?,29?,30?,31?,32-,33?,34-,35?,37?,39?/m1/s1.

What are the key properties of 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide has a molecular weight of 822.11 g/mol, XLogP of 0.28, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[9-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 168851415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).