tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C29H32N6O5 — CID 155195319

IUPACtert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C29H32N6O5/c1-29(2,3)40-28(39)33-13-11-18(12-14-33)34-16-17(15-30-34)31-21-7-8-22-25-19(21)5-4-6-20(25)27(38)35(22)23-9-10-24(36)32-26(23)37/h4-8,15-16,18,23,31H,9-14H2,1-3H3,(H,32,36,37)
InChIKeyKTKGNHLEAVOZHO-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155195319) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155195319
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Nametert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C29H32N6O5/c1-29(2,3)40-28(39)33-13-11-18(12-14-33)34-16-17(15-30-34)31-21-7-8-22-25-19(21)5-4-6-20(25)27(38)35(22)23-9-10-24(36)32-26(23)37/h4-8,15-16,18,23,31H,9-14H2,1-3H3,(H,32,36,37)
InChIKeyKTKGNHLEAVOZHO-UHFFFAOYSA-N
XLogP4.12
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

PROTAC PARP1 degrader-1
CID 168297467
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CID 91937957
3-[3-oxo-6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519772
3-[3-oxo-6-[1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577662
tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate
CID 46907287
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CID 138404061
2-(2,6-dioxopiperidin-3-yl)-4-((1-methyl-6-(3-(trifluoromethyl)phenyl)-1H-indazol-5-yl)amino)isoindoline-1,3-dione
CID 171554306
4-[5-[4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138694659
4-[3-[4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138728745
Tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate
CID 139535484
2-(2,6-Dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione
CID 139535566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 155195319) is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KTKGNHLEAVOZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-29(2,3)40-28(39)33-13-11-18(12-14-33)34-16-17(15-30-34)31-21-7-8-22-25-19(21)5-4-6-20(25)27(38)35(22)23-9-10-24(36)32-26(23)37/h4-8,15-16,18,23,31H,9-14H2,1-3H3,(H,32,36,37).
What are the key properties of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155195319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).