2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide

C40H69ClN12O6 — CID 176777420

About 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide

2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide (PubChem CID 176777420) has the molecular formula C40H69ClN12O6 and a molecular weight of 849.52 g/mol. Its IUPAC name is 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide
• PubChem CID: 176777420
• Molecular Formula: C40H69ClN12O6
• Molecular Weight: 849.52 g/mol
• Exact Mass: 848.52
• IUPAC Name: 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide
• SMILES: CCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCCCN3CC(CCOCCNC4CCCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C45)NN3)C2)N2NCC(Cl)C2N1
• InChI: InChI=1S/C40H69ClN12O6/c1-3-24(4-2)31-20-33(53-37(47-31)29(41)21-45-53)46-26-10-9-25(19-26)44-22-35(55)43-14-6-16-51-23-27(49-50-51)13-17-59-18-15-42-30-8-5-7-28-36(30)40(58)52(39(28)57)32-11-12-34(54)48-38(32)56/h24-33,36-37,42,44-47,49-50H,3-23H2,1-2H3,(H,43,55)(H,48,54,56)/t25-,26-,27?,28?,29?,30?,31?,32?,33?,36?,37?/m0/s1
• InChIKey: OAIHJAAUJVGBTO-RKHRRNGTSA-N
• XLogP: -0.88
• TPSA: 212.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.52
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide?

The IUPAC name of 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide (CID 176777420) is 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide.

What is the SMILES notation for 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide?

The canonical SMILES for 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide is CCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCCCN3CC(CCOCCNC4CCCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C45)NN3)C2)N2NCC(Cl)C2N1.

What is the InChIKey of 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide?

The InChIKey is OAIHJAAUJVGBTO-RKHRRNGTSA-N. The full InChI is InChI=1S/C40H69ClN12O6/c1-3-24(4-2)31-20-33(53-37(47-31)29(41)21-45-53)46-26-10-9-25(19-26)44-22-35(55)43-14-6-16-51-23-27(49-50-51)13-17-59-18-15-42-30-8-5-7-28-36(30)40(58)52(39(28)57)32-11-12-34(54)48-38(32)56/h24-33,36-37,42,44-47,49-50H,3-23H2,1-2H3,(H,43,55)(H,48,54,56)/t25-,26-,27?,28?,29?,30?,31?,32?,33?,36?,37?/m0/s1.

What are the key properties of 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide?

2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide has a molecular weight of 849.52 g/mol, XLogP of -0.88, 20 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]-N-[3-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]triazolidin-1-yl]propyl]acetamide is sourced from PubChem (CID 176777420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).