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

C39H63N13O6 — CID 168851424

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

3-[[1-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazolidin-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (PubChem CID 168851424) has the molecular formula C39H63N13O6 and a molecular weight of 810.02 g/mol. Its IUPAC name is 3-[[1-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazolidin-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazolidin-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide
• PubChem CID: 168851424
• Molecular Formula: C39H63N13O6
• Molecular Weight: 810.02 g/mol
• Exact Mass: 809.50
• IUPAC Name: 3-[[1-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazolidin-4-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(NC4CNN(C5CN(CC6CCN(C7CCC8C(=O)N([C@@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)C5)C4)N3)C2)C1=O
• InChI: InChI=1S/C39H63N13O6/c1-46-13-14-50(39(46)58)26-3-2-10-49(22-26)31-17-41-33(34(40)54)35(44-31)43-24-16-42-51(19-24)27-20-47(21-27)18-23-8-11-48(12-9-23)25-4-5-28-29(15-25)38(57)52(37(28)56)30-6-7-32(53)45-36(30)55/h23-31,33,35,41-44H,2-22H2,1H3,(H2,40,54)(H,45,53,55)/t24?,25?,26-,28?,29?,30-,31?,33?,35?/m1/s1
• InChIKey: ZWDHFWNJQCWYDQ-UACJEUFMSA-N
• XLogP: -3.35
• TPSA: 211.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.02
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazolidin-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (CID 168851424) is 3-[[1-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazolidin-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

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

The canonical SMILES for 3-[[1-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazolidin-4-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(NC4CNN(C5CN(CC6CCN(C7CCC8C(=O)N([C@@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)C5)C4)N3)C2)C1=O.

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

The InChIKey is ZWDHFWNJQCWYDQ-UACJEUFMSA-N. The full InChI is InChI=1S/C39H63N13O6/c1-46-13-14-50(39(46)58)26-3-2-10-49(22-26)31-17-41-33(34(40)54)35(44-31)43-24-16-42-51(19-24)27-20-47(21-27)18-23-8-11-48(12-9-23)25-4-5-28-29(15-25)38(57)52(37(28)56)30-6-7-32(53)45-36(30)55/h23-31,33,35,41-44H,2-22H2,1H3,(H2,40,54)(H,45,53,55)/t24?,25?,26-,28?,29?,30-,31?,33?,35?/m1/s1.

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

3-[[1-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazolidin-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide has a molecular weight of 810.02 g/mol, XLogP of -3.35, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazolidin-4-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 168851424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).