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

C85H89BrF4N14O14 — CID 167582521

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

3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167582521) has the molecular formula C85H89BrF4N14O14 and a molecular weight of 1686.63 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 167582521
• Molecular Formula: C85H89BrF4N14O14
• Molecular Weight: 1686.63 g/mol
• Exact Mass: 1684.58
• IUPAC Name: 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C(F)(F)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(F)(F)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1.O=C1CCC(Br)C(=O)N1
• InChI: InChI=1S/C30H31F2N5O5.C25H26F2N4O3.C25H26N4O4.C5H6BrNO2/c1-29(2,3)42-28(41)35-13-11-18(12-14-35)36-16-17(15-33-36)30(31,32)21-7-8-22-25-19(21)5-4-6-20(25)27(40)37(22)23-9-10-24(38)34-26(23)39;1-24(2,3)34-23(33)30-11-9-16(10-12-30)31-14-15(13-28-31)25(26,27)19-7-8-20-21-17(19)5-4-6-18(21)22(32)29-20;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;6-3-1-2-4(8)7-5(3)9/h4-8,15-16,18,23H,9-14H2,1-3H3,(H,34,38,39);4-8,13-14,16H,9-12H2,1-3H3,(H,29,32);4-8,13-14,16,30H,9-12H2,1-3H3;3H,1-2H2,(H,7,8,9)
• InChIKey: DFEJNTAASYQGPO-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 334.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.63
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 167582521) is 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(F)(F)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(F)(F)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1.O=C1CCC(Br)C(=O)N1.

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

The InChIKey is DFEJNTAASYQGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O5.C25H26F2N4O3.C25H26N4O4.C5H6BrNO2/c1-29(2,3)42-28(41)35-13-11-18(12-14-35)36-16-17(15-33-36)30(31,32)21-7-8-22-25-19(21)5-4-6-20(25)27(40)37(22)23-9-10-24(38)34-26(23)39;1-24(2,3)34-23(33)30-11-9-16(10-12-30)31-14-15(13-28-31)25(26,27)19-7-8-20-21-17(19)5-4-6-18(21)22(32)29-20;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;6-3-1-2-4(8)7-5(3)9/h4-8,15-16,18,23H,9-14H2,1-3H3,(H,34,38,39);4-8,13-14,16H,9-12H2,1-3H3,(H,29,32);4-8,13-14,16,30H,9-12H2,1-3H3;3H,1-2H2,(H,7,8,9).

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

3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1686.63 g/mol, XLogP of 13.40, 9 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167582521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).