N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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

C37H63N9O4 — CID 164843034

About N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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 164843034) has the molecular formula C37H63N9O4 and a molecular weight of 697.97 g/mol. Its IUPAC name is N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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: 164843034
• Molecular Formula: C37H63N9O4
• Molecular Weight: 697.97 g/mol
• Exact Mass: 697.50
• IUPAC Name: N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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)NCCCCCC4CCCC5C(=O)N(C6CCC(=O)NC6=O)CC45)CC3)NC3NCCC32)CN1
• InChI: InChI=1S/C37H63N9O4/c1-2-19-45-21-25(20-40-45)32-28-16-18-38-33(28)44-37(43-32)41-26-12-10-24(11-13-26)34(48)39-17-5-3-4-7-23-8-6-9-27-29(23)22-46(36(27)50)30-14-15-31(47)42-35(30)49/h23-30,32-33,37-38,40-41,43-44H,2-22H2,1H3,(H,39,48)(H,42,47,49)
• InChIKey: QHPBANKCDGEVKU-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 158.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.97
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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 164843034) is N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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)NCCCCCC4CCCC5C(=O)N(C6CCC(=O)NC6=O)CC45)CC3)NC3NCCC32)CN1.

What is the InChIKey of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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 QHPBANKCDGEVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63N9O4/c1-2-19-45-21-25(20-40-45)32-28-16-18-38-33(28)44-37(43-32)41-26-12-10-24(11-13-26)34(48)39-17-5-3-4-7-23-8-6-9-27-29(23)22-46(36(27)50)30-14-15-31(47)42-35(30)49/h23-30,32-33,37-38,40-41,43-44H,2-22H2,1H3,(H,39,48)(H,42,47,49).

What are the key properties of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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 697.97 g/mol, XLogP of 1.12, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]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 164843034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).