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

C30H32ClN5O5 — CID 155194302

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

tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155194302) has the molecular formula C30H32ClN5O5 and a molecular weight of 578.07 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155194302
• Molecular Formula: C30H32ClN5O5
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.21
• IUPAC Name: tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)c(Cl)n2)CC1
• InChI: InChI=1S/C30H32ClN5O5/c1-30(2,3)41-29(40)34-13-11-19(12-14-34)35-16-18(26(31)33-35)15-17-7-8-22-25-20(17)5-4-6-21(25)28(39)36(22)23-9-10-24(37)32-27(23)38/h4-8,16,19,23H,9-15H2,1-3H3,(H,32,37,38)
• InChIKey: DAZHHDCYPQBACE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	4.62
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-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155194302) is tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)c(Cl)n2)CC1.

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

The InChIKey is DAZHHDCYPQBACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O5/c1-30(2,3)41-29(40)34-13-11-19(12-14-34)35-16-18(26(31)33-35)15-17-7-8-22-25-20(17)5-4-6-21(25)28(39)36(22)23-9-10-24(37)32-27(23)38/h4-8,16,19,23H,9-15H2,1-3H3,(H,32,37,38).

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

tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 578.07 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155194302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).