4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C38H60ClN11O6 — CID 167062418

About 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167062418) has the molecular formula C38H60ClN11O6 and a molecular weight of 802.42 g/mol. Its IUPAC name is 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167062418
• Molecular Formula: C38H60ClN11O6
• Molecular Weight: 802.42 g/mol
• Exact Mass: 801.44
• IUPAC Name: 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCC(CC)C1CC(N[C@H]2CC[C@H](NCCOCCOCCN3CC(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)NN3)C2)N2NCC(Cl)C2N1
• InChI: InChI=1S/C38H60ClN11O6/c1-3-23(4-2)30-19-32(50-35(44-30)28(39)21-42-50)43-25-9-8-24(18-25)40-12-14-55-16-17-56-15-13-48-22-26(46-47-48)20-41-29-7-5-6-27-34(29)38(54)49(37(27)53)31-10-11-33(51)45-36(31)52/h5-7,23-26,28,30-32,35,40-44,46-47H,3-4,8-22H2,1-2H3,(H,45,51,52)/t24-,25-,26?,28?,30?,31?,32?,35?/m0/s1
• InChIKey: OCNTWSRBRDLJIJ-HXJSUQQYSA-N
• XLogP: 0.20
• TPSA: 192.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.42
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	8
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 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167062418) is 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC(CC)C1CC(N[C@H]2CC[C@H](NCCOCCOCCN3CC(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)NN3)C2)N2NCC(Cl)C2N1.

What is the InChIKey of 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OCNTWSRBRDLJIJ-HXJSUQQYSA-N. The full InChI is InChI=1S/C38H60ClN11O6/c1-3-23(4-2)30-19-32(50-35(44-30)28(39)21-42-50)43-25-9-8-24(18-25)40-12-14-55-16-17-56-15-13-48-22-26(46-47-48)20-41-29-7-5-6-27-34(29)38(54)49(37(27)53)31-10-11-33(51)45-36(31)52/h5-7,23-26,28,30-32,35,40-44,46-47H,3-4,8-22H2,1-2H3,(H,45,51,52)/t24-,25-,26?,28?,30?,31?,32?,35?/m0/s1.

What are the key properties of 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 802.42 g/mol, XLogP of 0.20, 19 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazolidin-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167062418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).