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

C29H31ClN6O5 — CID 155194840

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

tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155194840) has the molecular formula C29H31ClN6O5 and a molecular weight of 579.06 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]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]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155194840
• Molecular Formula: C29H31ClN6O5
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.20
• IUPAC Name: tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)c(Cl)n2)CC1
• InChI: InChI=1S/C29H31ClN6O5/c1-29(2,3)41-28(40)34-13-11-16(12-14-34)35-15-20(25(30)33-35)31-19-7-8-21-24-17(19)5-4-6-18(24)27(39)36(21)22-9-10-23(37)32-26(22)38/h4-8,15-16,22,31H,9-14H2,1-3H3,(H,32,37,38)
• InChIKey: WNTQEJDGQQADNB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 125.87 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	579.06
LogP ≤ 5	4.77
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-[3-chloro-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-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 155194840) is tert-butyl 4-[3-chloro-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-[3-chloro-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-[3-chloro-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)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]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is WNTQEJDGQQADNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O5/c1-29(2,3)41-28(40)34-13-11-16(12-14-34)35-15-20(25(30)33-35)31-19-7-8-21-24-17(19)5-4-6-18(24)27(39)36(21)22-9-10-23(37)32-26(22)38/h4-8,15-16,22,31H,9-14H2,1-3H3,(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]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-chloro-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 579.06 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155194840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).