N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C40H68N10O8 — CID 164843044

About N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 164843044) has the molecular formula C40H68N10O8 and a molecular weight of 817.05 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 164843044
• Molecular Formula: C40H68N10O8
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.52
• IUPAC Name: N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CCCN1CC(C2NC(NC3CCC(C(=O)NCCOCCOCCOCCNC4CCCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C45)CC3)NC3NCCC32)CN1
• InChI: InChI=1S/C40H68N10O8/c1-2-16-49-24-26(23-44-49)34-29-12-13-42-35(29)48-40(47-34)45-27-8-6-25(7-9-27)36(52)43-15-18-57-20-22-58-21-19-56-17-14-41-30-5-3-4-28-33(30)39(55)50(38(28)54)31-10-11-32(51)46-37(31)53/h25-31,33-35,40-42,44-45,47-48H,2-24H2,1H3,(H,43,52)(H,46,51,53)
• InChIKey: QWYMKQGHVVYLSO-UHFFFAOYSA-N
• XLogP: -1.52
• TPSA: 215.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 164843044) is N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is CCCN1CC(C2NC(NC3CCC(C(=O)NCCOCCOCCOCCNC4CCCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C45)CC3)NC3NCCC32)CN1.

What is the InChIKey of N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is QWYMKQGHVVYLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N10O8/c1-2-16-49-24-26(23-44-49)34-29-12-13-42-35(29)48-40(47-34)45-27-8-6-25(7-9-27)36(52)43-15-18-57-20-22-58-21-19-56-17-14-41-30-5-3-4-28-33(30)39(55)50(38(28)54)31-10-11-32(51)46-37(31)53/h25-31,33-35,40-42,44-45,47-48H,2-24H2,1H3,(H,43,52)(H,46,51,53).

What are the key properties of N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 817.05 g/mol, XLogP of -1.52, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 164843044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).