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

C58H63BrCl2N12O10 — CID 167554833

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

3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167554833) has the molecular formula C58H63BrCl2N12O10 and a molecular weight of 1239.03 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 167554833
• Molecular Formula: C58H63BrCl2N12O10
• Molecular Weight: 1239.03 g/mol
• Exact Mass: 1236.34
• IUPAC Name: 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)c(Cl)n2)CC1.O=C1CCC(Br)C(=O)N1
• InChI: InChI=1S/C29H31ClN6O5.C24H26ClN5O3.C5H6BrNO2/c1-29(2,3)41-28(40)34-13-11-16(12-14-34)35-15-20(25(30)33-35)31-19-7-8-21-24-17(19)5-4-6-18(24)27(39)36(21)22-9-10-23(37)32-26(22)38;1-24(2,3)33-23(32)29-11-9-14(10-12-29)30-13-19(21(25)28-30)26-17-7-8-18-20-15(17)5-4-6-16(20)22(31)27-18;6-3-1-2-4(8)7-5(3)9/h4-8,15-16,22,31H,9-14H2,1-3H3,(H,32,37,38);4-8,13-14,26H,9-12H2,1-3H3,(H,27,31);3H,1-2H2,(H,7,8,9)
• InChIKey: CWIOTDBTIIVBNC-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 260.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.03
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 167554833) is 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)c(Cl)n2)CC1.O=C1CCC(Br)C(=O)N1.

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

The InChIKey is CWIOTDBTIIVBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O5.C24H26ClN5O3.C5H6BrNO2/c1-29(2,3)41-28(40)34-13-11-16(12-14-34)35-15-20(25(30)33-35)31-19-7-8-21-24-17(19)5-4-6-18(24)27(39)36(21)22-9-10-23(37)32-26(22)38;1-24(2,3)33-23(32)29-11-9-14(10-12-29)30-13-19(21(25)28-30)26-17-7-8-18-20-15(17)5-4-6-16(20)22(31)27-18;6-3-1-2-4(8)7-5(3)9/h4-8,15-16,22,31H,9-14H2,1-3H3,(H,32,37,38);4-8,13-14,26H,9-12H2,1-3H3,(H,27,31);3H,1-2H2,(H,7,8,9).

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

3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1239.03 g/mol, XLogP of 10.53, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167554833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).