tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate

C49H61N9O6 — CID 163574862

About tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate

tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate (PubChem CID 163574862) has the molecular formula C49H61N9O6 and a molecular weight of 872.08 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate
• PubChem CID: 163574862
• Molecular Formula: C49H61N9O6
• Molecular Weight: 872.08 g/mol
• Exact Mass: 871.47
• IUPAC Name: tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate
• SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(CC(=O)OC(C)(C)C)cc34)ccn2)C[C@H](C)N1CC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C49H61N9O6/c1-30-26-56(42-24-35(12-17-50-42)45-39-22-34(6-9-40(39)52-53-45)23-44(60)64-49(3,4)5)27-31(2)57(30)29-33-13-18-54(19-14-33)28-32-15-20-55(21-16-32)36-7-8-37-38(25-36)48(63)58(47(37)62)41-10-11-43(59)51-46(41)61/h6-9,12,17,22,24-25,30-33,41H,10-11,13-16,18-21,23,26-29H2,1-5H3,(H,52,53)(H,51,59,61)/t30-,31+,41?
• InChIKey: LRWVMKWOZQLNEF-HXFJPJNHSA-N
• XLogP: 5.44
• TPSA: 164.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.08
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate?

The IUPAC name of tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate (CID 163574862) is tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate?

The canonical SMILES for tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate is C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(CC(=O)OC(C)(C)C)cc34)ccn2)C[C@H](C)N1CC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate?

The InChIKey is LRWVMKWOZQLNEF-HXFJPJNHSA-N. The full InChI is InChI=1S/C49H61N9O6/c1-30-26-56(42-24-35(12-17-50-42)45-39-22-34(6-9-40(39)52-53-45)23-44(60)64-49(3,4)5)27-31(2)57(30)29-33-13-18-54(19-14-33)28-32-15-20-55(21-16-32)36-7-8-37-38(25-36)48(63)58(47(37)62)41-10-11-43(59)51-46(41)61/h6-9,12,17,22,24-25,30-33,41H,10-11,13-16,18-21,23,26-29H2,1-5H3,(H,52,53)(H,51,59,61)/t30-,31+,41?.

What are the key properties of tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate?

tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate has a molecular weight of 872.08 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate is sourced from PubChem (CID 163574862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).