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

C60H67BrN10O10 — CID 167677418

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

3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167677418) has the molecular formula C60H67BrN10O10 and a molecular weight of 1168.16 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 167677418
• Molecular Formula: C60H67BrN10O10
• Molecular Weight: 1168.16 g/mol
• Exact Mass: 1166.42
• IUPAC Name: 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.O=C1CCC(Br)C(=O)N1
• InChI: InChI=1S/C30H33N5O5.C25H28N4O3.C5H6BrNO2/c1-30(2,3)40-29(39)33-13-11-20(12-14-33)34-17-18(16-31-34)15-19-7-8-23-26-21(19)5-4-6-22(26)28(38)35(23)24-9-10-25(36)32-27(24)37;1-25(2,3)32-24(31)28-11-9-18(10-12-28)29-15-16(14-26-29)13-17-7-8-21-22-19(17)5-4-6-20(22)23(30)27-21;6-3-1-2-4(8)7-5(3)9/h4-8,16-17,20,24H,9-15H2,1-3H3,(H,32,36,37);4-8,14-15,18H,9-13H2,1-3H3,(H,27,30);3H,1-2H2,(H,7,8,9)
• InChIKey: VAGJXPCWMFDENN-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 236.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.16
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 167677418) is 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.O=C1CCC(Br)C(=O)N1.

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

The InChIKey is VAGJXPCWMFDENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5.C25H28N4O3.C5H6BrNO2/c1-30(2,3)40-29(39)33-13-11-20(12-14-33)34-17-18(16-31-34)15-19-7-8-23-26-21(19)5-4-6-22(26)28(38)35(23)24-9-10-25(36)32-27(24)37;1-25(2,3)32-24(31)28-11-9-18(10-12-28)29-15-16(14-26-29)13-17-7-8-21-22-19(17)5-4-6-20(22)23(30)27-21;6-3-1-2-4(8)7-5(3)9/h4-8,16-17,20,24H,9-15H2,1-3H3,(H,32,36,37);4-8,14-15,18H,9-13H2,1-3H3,(H,27,30);3H,1-2H2,(H,7,8,9).

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

3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1168.16 g/mol, XLogP of 8.92, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167677418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).