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

C32H35N5O5 — CID 155194583

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

tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155194583) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155194583
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C3(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)cn2)CC1
• InChI: InChI=1S/C32H35N5O5/c1-31(2,3)42-30(41)35-15-11-20(12-16-35)36-18-19(17-33-36)32(13-14-32)23-7-8-24-27-21(23)5-4-6-22(27)29(40)37(24)25-9-10-26(38)34-28(25)39/h4-8,17-18,20,25H,9-16H2,1-3H3,(H,34,38,39)
• InChIKey: MDBLONYQXXAVIS-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155194583) is tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C3(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is MDBLONYQXXAVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-31(2,3)42-30(41)35-15-11-20(12-16-35)36-18-19(17-33-36)32(13-14-32)23-7-8-24-27-21(23)5-4-6-22(27)29(40)37(24)25-9-10-26(38)34-28(25)39/h4-8,17-18,20,25H,9-16H2,1-3H3,(H,34,38,39).

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

tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 569.66 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155194583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).