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-[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]acetamide

C39H66ClN9O8 — CID 176777378

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-[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]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-[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]acetamide (PubChem CID 176777378) has the molecular formula C39H66ClN9O8 and a molecular weight of 824.46 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-[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]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-[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]acetamide
• PubChem CID: 176777378
• Molecular Formula: C39H66ClN9O8
• Molecular Weight: 824.46 g/mol
• Exact Mass: 823.47
• 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-[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]acetamide
• SMILES: CCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCCOCCOCCOCCNC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)N2NCC(Cl)C2N1
• InChI: InChI=1S/C39H66ClN9O8/c1-3-24(4-2)30-21-32(49-36(46-30)28(40)22-44-49)45-26-9-8-25(20-26)43-23-34(51)42-13-15-56-17-19-57-18-16-55-14-12-41-29-7-5-6-27-35(29)39(54)48(38(27)53)31-10-11-33(50)47-37(31)52/h24-32,35-36,41,43-46H,3-23H2,1-2H3,(H,42,51)(H,47,50,52)/t25-,26-,27?,28?,29?,30?,31?,32?,35?,36?/m0/s1
• InChIKey: ZHDXHYAJKQLKAL-LBTHWSBQSA-N
• XLogP: -0.32
• TPSA: 203.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.46
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[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]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-[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]acetamide (CID 176777378) 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-[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]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-[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]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-[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]acetamide is CCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCCOCCOCCOCCNC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)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-[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]acetamide?

The InChIKey is ZHDXHYAJKQLKAL-LBTHWSBQSA-N. The full InChI is InChI=1S/C39H66ClN9O8/c1-3-24(4-2)30-21-32(49-36(46-30)28(40)22-44-49)45-26-9-8-25(20-26)43-23-34(51)42-13-15-56-17-19-57-18-16-55-14-12-41-29-7-5-6-27-35(29)39(54)48(38(27)53)31-10-11-33(50)47-37(31)52/h24-32,35-36,41,43-46H,3-23H2,1-2H3,(H,42,51)(H,47,50,52)/t25-,26-,27?,28?,29?,30?,31?,32?,35?,36?/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-[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]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-[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]acetamide has a molecular weight of 824.46 g/mol, XLogP of -0.32, 22 rotatable bonds, 7 hydrogen bond donors, and 14 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-[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]acetamide is sourced from PubChem (CID 176777378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).