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

C30H33N5O6 — CID 155195171

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

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155195171) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155195171
• Molecular Formula: C30H33N5O6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1
• InChI: InChI=1S/C30H33N5O6/c1-30(2,3)41-29(40)33-13-11-18(12-14-33)34-16-17(15-31-34)26(37)20-7-8-22-25-19(20)5-4-6-21(25)28(39)35(22)23-9-10-24(36)32-27(23)38/h4-8,15-16,18,23,26,37H,9-14H2,1-3H3,(H,32,36,38)
• InChIKey: QOAYONUQENGIIH-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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]-hydroxymethyl]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]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155195171) is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]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]-hydroxymethyl]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]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(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]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is QOAYONUQENGIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-30(2,3)41-29(40)33-13-11-18(12-14-33)34-16-17(15-31-34)26(37)20-7-8-22-25-19(20)5-4-6-21(25)28(39)35(22)23-9-10-24(36)32-27(23)38/h4-8,15-16,18,23,26,37H,9-14H2,1-3H3,(H,32,36,38).

What are the key properties of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 559.62 g/mol, XLogP of 3.46, 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]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155195171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).