3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride

C122H134BrCl5N20O17 — CID 167652420

IUPAC3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Cl)cc2Cc2ccc3c4c(cccc24)C(=O)N3)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(Cl)cc2Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1.CC1(C=O)CCC1.CC1(CN2CCC(n3nc(Cl)cc3Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)CCC1.Cl.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cc(Cl)nn5C5CCNCC5)ccc2c34)C(=O)N1
InChIInChI=1S/C31H34ClN5O3.C30H32ClN5O5.C25H24ClN5O3.C25H27ClN4O3.C6H10O.C5H6BrNO2.ClH/c1-31(12-3-13-31)18-35-14-10-20(11-15-35)37-21(17-26(32)34-37)16-19-6-7-24-28-22(19)4-2-5-23(28)30(40)36(24)25-8-9-27(38)33-29(25)39;1-30(2,3)41-29(40)34-13-11-18(12-14-34)36-19(16-24(31)33-36)15-17-7-8-22-26-20(17)5-4-6-21(26)28(39)35(22)23-9-10-25(37)32-27(23)38;26-21-13-16(31(29-21)15-8-10-27-11-9-15)12-14-4-5-19-23-17(14)2-1-3-18(23)25(34)30(19)20-6-7-22(32)28-24(20)33;1-25(2,3)33-24(32)29-11-9-16(10-12-29)30-17(14-21(26)28-30)13-15-7-8-20-22-18(15)5-4-6-19(22)23(31)27-20;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9;/h2,4-7,17,20,25H,3,8-16,18H2,1H3,(H,33,38,39);4-8,16,18,23H,9-15H2,1-3H3,(H,32,37,38);1-5,13,15,20,27H,6-12H2,(H,28,32,33);4-8,14,16H,9-13H2,1-3H3,(H,27,31);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9);1H
InChIKeyXZGWKEKNBQNZGG-UHFFFAOYSA-N
MW2409.71 g/mol
LogP19.86
Rot. Bonds18

About 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride

3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride (PubChem CID 167652420) has the molecular formula C122H134BrCl5N20O17 and a molecular weight of 2409.71 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride
PubChem CID167652420
Molecular FormulaC122H134BrCl5N20O17
Molecular Weight2409.71 g/mol
Exact Mass2404.79
IUPAC Name3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Cl)cc2Cc2ccc3c4c(cccc24)C(=O)N3)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(Cl)cc2Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1.CC1(C=O)CCC1.CC1(CN2CCC(n3nc(Cl)cc3Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)CCC1.Cl.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cc(Cl)nn5C5CCNCC5)ccc2c34)C(=O)N1
InChIInChI=1S/C31H34ClN5O3.C30H32ClN5O5.C25H24ClN5O3.C25H27ClN4O3.C6H10O.C5H6BrNO2.ClH/c1-31(12-3-13-31)18-35-14-10-20(11-15-35)37-21(17-26(32)34-37)16-19-6-7-24-28-22(19)4-2-5-23(28)30(40)36(24)25-8-9-27(38)33-29(25)39;1-30(2,3)41-29(40)34-13-11-18(12-14-34)36-19(16-24(31)33-36)15-17-7-8-22-26-20(17)5-4-6-21(26)28(39)35(22)23-9-10-25(37)32-27(23)38;26-21-13-16(31(29-21)15-8-10-27-11-9-15)12-14-4-5-19-23-17(14)2-1-3-18(23)25(34)30(19)20-6-7-22(32)28-24(20)33;1-25(2,3)33-24(32)29-11-9-16(10-12-29)30-17(14-21(26)28-30)13-15-7-8-20-22-18(15)5-4-6-19(22)23(31)27-20;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9;/h2,4-7,17,20,25H,3,8-16,18H2,1H3,(H,33,38,39);4-8,16,18,23H,9-15H2,1-3H3,(H,32,37,38);1-5,13,15,20,27H,6-12H2,(H,28,32,33);4-8,14,16H,9-13H2,1-3H3,(H,27,31);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9);1H
InChIKeyXZGWKEKNBQNZGG-UHFFFAOYSA-N
XLogP19.86
TPSA437.41 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.71
LogP ≤ 519.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride?
The IUPAC name of 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride (CID 167652420) is 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride.
What is the SMILES notation for 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride?
The canonical SMILES for 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride is CC(C)(C)OC(=O)N1CCC(n2nc(Cl)cc2Cc2ccc3c4c(cccc24)C(=O)N3)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(Cl)cc2Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1.CC1(C=O)CCC1.CC1(CN2CCC(n3nc(Cl)cc3Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)CCC1.Cl.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cc(Cl)nn5C5CCNCC5)ccc2c34)C(=O)N1.
What is the InChIKey of 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride?
The InChIKey is XZGWKEKNBQNZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3.C30H32ClN5O5.C25H24ClN5O3.C25H27ClN4O3.C6H10O.C5H6BrNO2.ClH/c1-31(12-3-13-31)18-35-14-10-20(11-15-35)37-21(17-26(32)34-37)16-19-6-7-24-28-22(19)4-2-5-23(28)30(40)36(24)25-8-9-27(38)33-29(25)39;1-30(2,3)41-29(40)34-13-11-18(12-14-34)36-19(16-24(31)33-36)15-17-7-8-22-26-20(17)5-4-6-21(26)28(39)35(22)23-9-10-25(37)32-27(23)38;26-21-13-16(31(29-21)15-8-10-27-11-9-15)12-14-4-5-19-23-17(14)2-1-3-18(23)25(34)30(19)20-6-7-22(32)28-24(20)33;1-25(2,3)33-24(32)29-11-9-16(10-12-29)30-17(14-21(26)28-30)13-15-7-8-20-22-18(15)5-4-6-19(22)23(31)27-20;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9;/h2,4-7,17,20,25H,3,8-16,18H2,1H3,(H,33,38,39);4-8,16,18,23H,9-15H2,1-3H3,(H,32,37,38);1-5,13,15,20,27H,6-12H2,(H,28,32,33);4-8,14,16H,9-13H2,1-3H3,(H,27,31);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9);1H.
What are the key properties of 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride?
3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride has a molecular weight of 2409.71 g/mol, XLogP of 19.86, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-5-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-5-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride is sourced from PubChem (CID 167652420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).