2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde

C39H69N11O6 — CID 163291674

IUPAC2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde
SMILESCCC(CC)C1CC(N[C@H]2CC[C@H](NCC3CN(CCOCCOCCNC4CCCC5(C=O)CN(C6CCC(=O)NC6=O)C(=O)C45)NN3)C2)N2NCCC2N1
InChIInChI=1S/C39H69N11O6/c1-3-26(4-2)31-21-34(50-33(44-31)11-13-42-50)43-28-8-7-27(20-28)41-22-29-23-48(47-46-29)15-17-56-19-18-55-16-14-40-30-6-5-12-39(25-51)24-49(38(54)36(30)39)32-9-10-35(52)45-37(32)53/h25-34,36,40-44,46-47H,3-24H2,1-2H3,(H,45,52,53)/t27-,28-,29?,30?,31?,32?,33?,34?,36?,39?/m0/s1
InChIKeyOAPAUFNWKFLJJT-PSXKIADKSA-N
MW788.05 g/mol
LogP-0.94
Rot. Bonds20

About 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde

2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde (PubChem CID 163291674) has the molecular formula C39H69N11O6 and a molecular weight of 788.05 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde
PubChem CID163291674
Molecular FormulaC39H69N11O6
Molecular Weight788.05 g/mol
Exact Mass787.54
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde
SMILESCCC(CC)C1CC(N[C@H]2CC[C@H](NCC3CN(CCOCCOCCNC4CCCC5(C=O)CN(C6CCC(=O)NC6=O)C(=O)C45)NN3)C2)N2NCCC2N1
InChIInChI=1S/C39H69N11O6/c1-3-26(4-2)31-21-34(50-33(44-31)11-13-42-50)43-28-8-7-27(20-28)41-22-29-23-48(47-46-29)15-17-56-19-18-55-16-14-40-30-6-5-12-39(25-51)24-49(38(54)36(30)39)32-9-10-35(52)45-37(32)53/h25-34,36,40-44,46-47H,3-24H2,1-2H3,(H,45,52,53)/t27-,28-,29?,30?,31?,32?,33?,34?,36?,39?/m0/s1
InChIKeyOAPAUFNWKFLJJT-PSXKIADKSA-N
XLogP-0.94
TPSA192.70 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.05
LogP ≤ 5-0.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde (CID 163291674) is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde is CCC(CC)C1CC(N[C@H]2CC[C@H](NCC3CN(CCOCCOCCNC4CCCC5(C=O)CN(C6CCC(=O)NC6=O)C(=O)C45)NN3)C2)N2NCCC2N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde?
The InChIKey is OAPAUFNWKFLJJT-PSXKIADKSA-N. The full InChI is InChI=1S/C39H69N11O6/c1-3-26(4-2)31-21-34(50-33(44-31)11-13-42-50)43-28-8-7-27(20-28)41-22-29-23-48(47-46-29)15-17-56-19-18-55-16-14-40-30-6-5-12-39(25-51)24-49(38(54)36(30)39)32-9-10-35(52)45-37(32)53/h25-34,36,40-44,46-47H,3-24H2,1-2H3,(H,45,52,53)/t27-,28-,29?,30?,31?,32?,33?,34?,36?,39?/m0/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde?
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde has a molecular weight of 788.05 g/mol, XLogP of -0.94, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-[2-[2-[2-[4-[[[(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]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethylamino]-3,4,5,6,7,7a-hexahydroisoindole-3a-carbaldehyde is sourced from PubChem (CID 163291674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).