tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

C68H72N12O9 — CID 155208233

About tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 155208233) has the molecular formula C68H72N12O9 and a molecular weight of 1201.40 g/mol. Its IUPAC name is tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• PubChem CID: 155208233
• Molecular Formula: C68H72N12O9
• Molecular Weight: 1201.40 g/mol
• Exact Mass: 1200.55
• IUPAC Name: tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC(C(=O)N3CCC(n4cc(Cc5ccc6c7c(cc(C8CC8(C)CN8CCC(C#N)(n9cc(Cc%10ccc%11c%12c(cccc%10%12)C(=O)N%11C%10CCC(=O)NC%10=O)cn9)CC8)cc57)C(=O)N6C5CCC(=O)NC5=O)cn4)CC3)(C2)C1
• InChI: InChI=1S/C68H72N12O9/c1-65(2,3)89-64(88)76-33-41-28-67(29-41,38-76)63(87)75-20-16-45(17-21-75)77-34-39(31-70-77)24-43-9-11-52-58-48(43)26-44(27-49(58)62(86)80(52)54-13-15-56(82)73-60(54)84)50-30-66(50,4)37-74-22-18-68(36-69,19-23-74)78-35-40(32-71-78)25-42-8-10-51-57-46(42)6-5-7-47(57)61(85)79(51)53-12-14-55(81)72-59(53)83/h5-11,26-27,31-32,34-35,41,45,50,53-54H,12-25,28-30,33,37-38H2,1-4H3,(H,72,81,83)(H,73,82,84)
• InChIKey: XLVSPEUPNGWGDK-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 245.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.40
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The IUPAC name of tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 155208233) is tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The canonical SMILES for tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C(=O)N3CCC(n4cc(Cc5ccc6c7c(cc(C8CC8(C)CN8CCC(C#N)(n9cc(Cc%10ccc%11c%12c(cccc%10%12)C(=O)N%11C%10CCC(=O)NC%10=O)cn9)CC8)cc57)C(=O)N6C5CCC(=O)NC5=O)cn4)CC3)(C2)C1.

What is the InChIKey of tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The InChIKey is XLVSPEUPNGWGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72N12O9/c1-65(2,3)89-64(88)76-33-41-28-67(29-41,38-76)63(87)75-20-16-45(17-21-75)77-34-39(31-70-77)24-43-9-11-52-58-48(43)26-44(27-49(58)62(86)80(52)54-13-15-56(82)73-60(54)84)50-30-66(50,4)37-74-22-18-68(36-69,19-23-74)78-35-40(32-71-78)25-42-8-10-51-57-46(42)6-5-7-47(57)61(85)79(51)53-12-14-55(81)72-59(53)83/h5-11,26-27,31-32,34-35,41,45,50,53-54H,12-25,28-30,33,37-38H2,1-4H3,(H,72,81,83)(H,73,82,84).

What are the key properties of tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 1201.40 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[4-[4-[[4-[2-[[4-cyano-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]methyl]-2-methylcyclopropyl]-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 155208233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).