tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate

C36H39F3N6O6 — CID 155194938

About tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate (PubChem CID 155194938) has the molecular formula C36H39F3N6O6 and a molecular weight of 708.74 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate
• PubChem CID: 155194938
• Molecular Formula: C36H39F3N6O6
• Molecular Weight: 708.74 g/mol
• Exact Mass: 708.29
• IUPAC Name: tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C36H39F3N6O6/c1-33(2,3)51-32(50)40-20-34(13-15-43(16-14-34)31(49)35(11-12-35)36(37,38)39)44-19-21(18-41-44)17-22-7-8-25-28-23(22)5-4-6-24(28)30(48)45(25)26-9-10-27(46)42-29(26)47/h4-8,18-19,26H,9-17,20H2,1-3H3,(H,40,50)(H,42,46,47)
• InChIKey: RHARDCUJNSMFMS-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.74
LogP ≤ 5	4.58
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 N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate (CID 155194938) is tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1.

What is the InChIKey of tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate?

The InChIKey is RHARDCUJNSMFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O6/c1-33(2,3)51-32(50)40-20-34(13-15-43(16-14-34)31(49)35(11-12-35)36(37,38)39)44-19-21(18-41-44)17-22-7-8-25-28-23(22)5-4-6-24(28)30(48)45(25)26-9-10-27(46)42-29(26)47/h4-8,18-19,26H,9-17,20H2,1-3H3,(H,40,50)(H,42,46,47).

What are the key properties of tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate?

tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 708.74 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 155194938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).