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)cyclohexyl]piperazine-2-carboxamide

C40H64N12O6 — CID 162453426

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)cyclohexyl]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)cyclohexyl]piperazine-2-carboxamide (PubChem CID 162453426) has the molecular formula C40H64N12O6 and a molecular weight of 809.03 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)cyclohexyl]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)cyclohexyl]piperazine-2-carboxamide
• PubChem CID: 162453426
• Molecular Formula: C40H64N12O6
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.51
• 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)cyclohexyl]piperazine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCC(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/C40H64N12O6/c1-47-13-14-50(40(47)58)27-4-2-3-24(15-27)31-18-42-34(35(41)54)36(45-31)44-25-17-43-51(20-25)28-21-48(22-28)19-23-9-11-49(12-10-23)26-5-6-29-30(16-26)39(57)52(38(29)56)32-7-8-33(53)46-37(32)55/h23-32,34,36,42-45H,2-22H2,1H3,(H2,41,54)(H,46,53,55)/t24?,25?,26?,27-,29?,30?,31?,32-,34?,36?/m1/s1
• InChIKey: GQZFINXZYLWESZ-RGJHAHCZSA-N
• XLogP: -2.21
• TPSA: 208.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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)cyclohexyl]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)cyclohexyl]piperazine-2-carboxamide (CID 162453426) 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)cyclohexyl]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)cyclohexyl]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)cyclohexyl]piperazine-2-carboxamide is CN1CCN([C@@H]2CCCC(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)cyclohexyl]piperazine-2-carboxamide?

The InChIKey is GQZFINXZYLWESZ-RGJHAHCZSA-N. The full InChI is InChI=1S/C40H64N12O6/c1-47-13-14-50(40(47)58)27-4-2-3-24(15-27)31-18-42-34(35(41)54)36(45-31)44-25-17-43-51(20-25)28-21-48(22-28)19-23-9-11-49(12-10-23)26-5-6-29-30(16-26)39(57)52(38(29)56)32-7-8-33(53)46-37(32)55/h23-32,34,36,42-45H,2-22H2,1H3,(H2,41,54)(H,46,53,55)/t24?,25?,26?,27-,29?,30?,31?,32-,34?,36?/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)cyclohexyl]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)cyclohexyl]piperazine-2-carboxamide has a molecular weight of 809.03 g/mol, XLogP of -2.21, 10 rotatable bonds, 6 hydrogen bond donors, and 13 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)cyclohexyl]piperazine-2-carboxamide is sourced from PubChem (CID 162453426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).