3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C54H57BrN8O6 — CID 167656412

IUPAC3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCCCC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCCCC1.O=C1CCC(Br)C(=O)N1
InChIInChI=1S/C27H28N4O3.C22H23N3O.C5H6BrNO2/c1-27(12-3-2-4-13-27)30-16-17(15-28-30)14-18-8-9-21-24-19(18)6-5-7-20(24)26(34)31(21)22-10-11-23(32)29-25(22)33;1-22(10-3-2-4-11-22)25-14-15(13-23-25)12-16-8-9-19-20-17(16)6-5-7-18(20)21(26)24-19;6-3-1-2-4(8)7-5(3)9/h5-9,15-16,22H,2-4,10-14H2,1H3,(H,29,32,33);5-9,13-14H,2-4,10-12H2,1H3,(H,24,26);3H,1-2H2,(H,7,8,9)
InChIKeyRICSJINZQLEZKC-UHFFFAOYSA-N
MW994.00 g/mol
LogP9.13
Rot. Bonds7

About 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 167656412) has the molecular formula C54H57BrN8O6 and a molecular weight of 994.00 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID167656412
Molecular FormulaC54H57BrN8O6
Molecular Weight994.00 g/mol
Exact Mass992.36
IUPAC Name3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCCCC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCCCC1.O=C1CCC(Br)C(=O)N1
InChIInChI=1S/C27H28N4O3.C22H23N3O.C5H6BrNO2/c1-27(12-3-2-4-13-27)30-16-17(15-28-30)14-18-8-9-21-24-19(18)6-5-7-20(24)26(34)31(21)22-10-11-23(32)29-25(22)33;1-22(10-3-2-4-11-22)25-14-15(13-23-25)12-16-8-9-19-20-17(16)6-5-7-18(20)21(26)24-19;6-3-1-2-4(8)7-5(3)9/h5-9,15-16,22H,2-4,10-14H2,1H3,(H,29,32,33);5-9,13-14H,2-4,10-12H2,1H3,(H,24,26);3H,1-2H2,(H,7,8,9)
InChIKeyRICSJINZQLEZKC-UHFFFAOYSA-N
XLogP9.13
TPSA177.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.00
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 167656412) is 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCCCC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCCCC1.O=C1CCC(Br)C(=O)N1.
What is the InChIKey of 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is RICSJINZQLEZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3.C22H23N3O.C5H6BrNO2/c1-27(12-3-2-4-13-27)30-16-17(15-28-30)14-18-8-9-21-24-19(18)6-5-7-20(24)26(34)31(21)22-10-11-23(32)29-25(22)33;1-22(10-3-2-4-11-22)25-14-15(13-23-25)12-16-8-9-19-20-17(16)6-5-7-18(20)21(26)24-19;6-3-1-2-4(8)7-5(3)9/h5-9,15-16,22H,2-4,10-14H2,1H3,(H,29,32,33);5-9,13-14H,2-4,10-12H2,1H3,(H,24,26);3H,1-2H2,(H,7,8,9).
What are the key properties of 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 994.00 g/mol, XLogP of 9.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopiperidine-2,6-dione;6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-(1-methylcyclohexyl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167656412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).