tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate)

C136H162N22O21Si2 — CID 167709759

About tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate)

tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate) (PubChem CID 167709759) has the molecular formula C136H162N22O21Si2 and a molecular weight of 2497.10 g/mol. Its IUPAC name is tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate).

Molecular Properties

• Compound Name: tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate)
• PubChem CID: 167709759
• Molecular Formula: C136H162N22O21Si2
• Molecular Weight: 2497.10 g/mol
• Exact Mass: 2495.18
• IUPAC Name: tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate)
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C(N)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O[Si](C)(C)C)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O[Si](C)(C)C)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1
• InChI: InChI=1S/C30H34N6O5.2C28H36N4O4Si.2C25H28N4O4/c1-30(2,3)41-29(40)34-13-11-18(12-14-34)35-16-17(15-32-35)26(31)20-7-8-22-25-19(20)5-4-6-21(25)28(39)36(22)23-9-10-24(37)33-27(23)38;2*1-28(2,3)35-27(34)31-14-12-19(13-15-31)32-17-18(16-29-32)25(36-37(4,5)6)21-10-11-23-24-20(21)8-7-9-22(24)26(33)30-23;2*1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20/h4-8,15-16,18,23,26H,9-14,31H2,1-3H3,(H,33,37,38);2*7-11,16-17,19,25H,12-15H2,1-6H3,(H,30,33);2*4-8,13-14,16,22,30H,9-12H2,1-3H3,(H,27,31)
• InChIKey: ZQKGOGHLIVAVLL-UHFFFAOYSA-N
• XLogP: 24.16
• TPSA: 504.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2497.10
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate)?

The IUPAC name of tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate) (CID 167709759) is tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate).

What is the SMILES notation for tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate)?

The canonical SMILES for tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate) is CC(C)(C)OC(=O)N1CCC(n2cc(C(N)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O[Si](C)(C)C)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O[Si](C)(C)C)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate)?

The InChIKey is ZQKGOGHLIVAVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5.2C28H36N4O4Si.2C25H28N4O4/c1-30(2,3)41-29(40)34-13-11-18(12-14-34)35-16-17(15-32-35)26(31)20-7-8-22-25-19(20)5-4-6-21(25)28(39)36(22)23-9-10-24(37)33-27(23)38;2*1-28(2,3)35-27(34)31-14-12-19(13-15-31)32-17-18(16-29-32)25(36-37(4,5)6)21-10-11-23-24-20(21)8-7-9-22(24)26(33)30-23;2*1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20/h4-8,15-16,18,23,26H,9-14,31H2,1-3H3,(H,33,37,38);2*7-11,16-17,19,25H,12-15H2,1-6H3,(H,30,33);2*4-8,13-14,16,22,30H,9-12H2,1-3H3,(H,27,31).

What are the key properties of tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate)?

tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate) has a molecular weight of 2497.10 g/mol, XLogP of 24.16, 20 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[amino-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;bis(tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate);bis(tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)-trimethylsilyloxymethyl]pyrazol-1-yl]piperidine-1-carboxylate) is sourced from PubChem (CID 167709759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).