2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C39H68N8O8 — CID 176777382

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCC(CC)C1CC(N[C@H]2CC[C@H](NCCOCCOCCOCCOCCNC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)N2NCCC2N1
InChIInChI=1S/C39H68N8O8/c1-3-26(4-2)31-25-34(47-33(44-31)12-13-42-47)43-28-9-8-27(24-28)40-14-16-52-18-20-54-22-23-55-21-19-53-17-15-41-30-7-5-6-29-36(30)39(51)46(38(29)50)32-10-11-35(48)45-37(32)49/h26-34,36,40-44H,3-25H2,1-2H3,(H,45,48,49)/t27-,28-,29?,30?,31?,32?,33?,34?,36?/m0/s1
InChIKeyLXCIYEUMOXADCX-HJWCFIJHSA-N
MW777.02 g/mol
LogP0.36
Rot. Bonds23

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 176777382) has the molecular formula C39H68N8O8 and a molecular weight of 777.02 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID176777382
Molecular FormulaC39H68N8O8
Molecular Weight777.02 g/mol
Exact Mass776.52
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCC(CC)C1CC(N[C@H]2CC[C@H](NCCOCCOCCOCCOCCNC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)N2NCCC2N1
InChIInChI=1S/C39H68N8O8/c1-3-26(4-2)31-25-34(47-33(44-31)12-13-42-47)43-28-9-8-27(24-28)40-14-16-52-18-20-54-22-23-55-21-19-53-17-15-41-30-7-5-6-29-36(30)39(51)46(38(29)50)32-10-11-35(48)45-37(32)49/h26-34,36,40-44H,3-25H2,1-2H3,(H,45,48,49)/t27-,28-,29?,30?,31?,32?,33?,34?,36?/m0/s1
InChIKeyLXCIYEUMOXADCX-HJWCFIJHSA-N
XLogP0.36
TPSA183.86 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.02
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 176777382) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCC(CC)C1CC(N[C@H]2CC[C@H](NCCOCCOCCOCCOCCNC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)N2NCCC2N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LXCIYEUMOXADCX-HJWCFIJHSA-N. The full InChI is InChI=1S/C39H68N8O8/c1-3-26(4-2)31-25-34(47-33(44-31)12-13-42-47)43-28-9-8-27(24-28)40-14-16-52-18-20-54-22-23-55-21-19-53-17-15-41-30-7-5-6-29-36(30)39(51)46(38(29)50)32-10-11-35(48)45-37(32)49/h26-34,36,40-44H,3-25H2,1-2H3,(H,45,48,49)/t27-,28-,29?,30?,31?,32?,33?,34?,36?/m0/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 777.02 g/mol, XLogP of 0.36, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 176777382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).