N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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

C37H62N10O5 — CID 164843032

About N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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 164843032) has the molecular formula C37H62N10O5 and a molecular weight of 726.97 g/mol. Its IUPAC name is N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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: 164843032
• Molecular Formula: C37H62N10O5
• Molecular Weight: 726.97 g/mol
• Exact Mass: 726.49
• IUPAC Name: N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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)NCCCCCNC4CCCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C45)CC3)NC3NCCC32)CN1
• InChI: InChI=1S/C37H62N10O5/c1-2-19-46-21-23(20-41-46)31-26-15-18-39-32(26)45-37(44-31)42-24-11-9-22(10-12-24)33(49)40-17-5-3-4-16-38-27-8-6-7-25-30(27)36(52)47(35(25)51)28-13-14-29(48)43-34(28)50/h22-28,30-32,37-39,41-42,44-45H,2-21H2,1H3,(H,40,49)(H,43,48,50)
• InChIKey: REAVCXQLXCKHOI-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 188.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.97
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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 164843032) is N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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)NCCCCCNC4CCCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C45)CC3)NC3NCCC32)CN1.

What is the InChIKey of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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 REAVCXQLXCKHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N10O5/c1-2-19-46-21-23(20-41-46)31-26-15-18-39-32(26)45-37(44-31)42-24-11-9-22(10-12-24)33(49)40-17-5-3-4-16-38-27-8-6-7-25-30(27)36(52)47(35(25)51)28-13-14-29(48)43-34(28)50/h22-28,30-32,37-39,41-42,44-45H,2-21H2,1H3,(H,40,49)(H,43,48,50).

What are the key properties of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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 726.97 g/mol, XLogP of -0.40, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentyl]-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 164843032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).