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

C30H34N6O5 — CID 155194940

IUPACtert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN(c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C30H34N6O5/c1-30(2,3)41-29(40)34-14-12-18(13-15-34)35-17-19(16-31-35)33(4)22-8-9-23-26-20(22)6-5-7-21(26)28(39)36(23)24-10-11-25(37)32-27(24)38/h5-9,16-18,24H,10-15H2,1-4H3,(H,32,37,38)
InChIKeyVYAAUDYYSTUTAV-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.14
Rot. Bonds4

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

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155194940) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-methylamino]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]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155194940
Molecular FormulaC30H34N6O5
Molecular Weight558.64 g/mol
Exact Mass558.26
IUPAC Nametert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN(c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C30H34N6O5/c1-30(2,3)41-29(40)34-14-12-18(13-15-34)35-17-19(16-31-35)33(4)22-8-9-23-26-20(22)6-5-7-21(26)28(39)36(23)24-10-11-25(37)32-27(24)38/h5-9,16-18,24H,10-15H2,1-4H3,(H,32,37,38)
InChIKeyVYAAUDYYSTUTAV-UHFFFAOYSA-N
XLogP4.14
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-methylamino]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]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate (CID 155194940) is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-methylamino]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]-methylamino]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]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate is CN(c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is VYAAUDYYSTUTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-30(2,3)41-29(40)34-14-12-18(13-15-34)35-17-19(16-31-35)33(4)22-8-9-23-26-20(22)6-5-7-21(26)28(39)36(23)24-10-11-25(37)32-27(24)38/h5-9,16-18,24H,10-15H2,1-4H3,(H,32,37,38).
What are the key properties of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 558.64 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 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]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155194940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).