tert-butyl 1-[4-[4-[[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

C37H42N6O6 — CID 155194467

IUPACtert-butyl 1-[4-[4-[[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
SMILESCC(C)(C)OC(=O)N1CC2CC(C(=O)N3CCC(n4cc(Cc5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)cn4)CC3)(C2)C1
InChIInChI=1S/C37H42N6O6/c1-36(2,3)49-35(48)41-19-23-16-37(17-23,21-41)34(47)40-13-11-25(12-14-40)42-20-22(18-38-42)15-24-7-8-28-31-26(24)5-4-6-27(31)33(46)43(28)29-9-10-30(44)39-32(29)45/h4-8,18,20,23,25,29H,9-17,19,21H2,1-3H3,(H,39,44,45)
InChIKeyHUGVTBUFQVMZJN-UHFFFAOYSA-N
MW666.78 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl 1-[4-[4-[[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-[[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 155194467) has the molecular formula C37H42N6O6 and a molecular weight of 666.78 g/mol. Its IUPAC name is tert-butyl 1-[4-[4-[[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 Nametert-butyl 1-[4-[4-[[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 CID155194467
Molecular FormulaC37H42N6O6
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Nametert-butyl 1-[4-[4-[[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
SMILESCC(C)(C)OC(=O)N1CC2CC(C(=O)N3CCC(n4cc(Cc5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)cn4)CC3)(C2)C1
InChIInChI=1S/C37H42N6O6/c1-36(2,3)49-35(48)41-19-23-16-37(17-23,21-41)34(47)40-13-11-25(12-14-40)42-20-22(18-38-42)15-24-7-8-28-31-26(24)5-4-6-27(31)33(46)43(28)29-9-10-30(44)39-32(29)45/h4-8,18,20,23,25,29H,9-17,19,21H2,1-3H3,(H,39,44,45)
InChIKeyHUGVTBUFQVMZJN-UHFFFAOYSA-N
XLogP4.20
TPSA134.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[4-[4-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[4-[[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-[[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 155194467) is tert-butyl 1-[4-[4-[[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-[[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-[[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(cccc57)C(=O)N6C5CCC(=O)NC5=O)cn4)CC3)(C2)C1.
What is the InChIKey of tert-butyl 1-[4-[4-[[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 HUGVTBUFQVMZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O6/c1-36(2,3)49-35(48)41-19-23-16-37(17-23,21-41)34(47)40-13-11-25(12-14-40)42-20-22(18-38-42)15-24-7-8-28-31-26(24)5-4-6-27(31)33(46)43(28)29-9-10-30(44)39-32(29)45/h4-8,18,20,23,25,29H,9-17,19,21H2,1-3H3,(H,39,44,45).
What are the key properties of tert-butyl 1-[4-[4-[[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-[[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 666.78 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[4-[[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 155194467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).