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

C30H31F2N5O5 — CID 155194490

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

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 155194490) has the molecular formula C30H31F2N5O5 and a molecular weight of 579.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 155194490
• Molecular Formula: C30H31F2N5O5
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.23
• IUPAC Name: tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)C(F)(F)C1
• InChI: InChI=1S/C30H31F2N5O5/c1-29(2,3)42-28(41)35-12-11-23(30(31,32)16-35)36-15-17(14-33-36)13-18-7-8-21-25-19(18)5-4-6-20(25)27(40)37(21)22-9-10-24(38)34-26(22)39/h4-8,14-15,22-23H,9-13,16H2,1-3H3,(H,34,38,39)
• InChIKey: YGRHXJMHKTUXEV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.21
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-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate (CID 155194490) is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)C(F)(F)C1.

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

The InChIKey is YGRHXJMHKTUXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O5/c1-29(2,3)42-28(41)35-12-11-23(30(31,32)16-35)36-15-17(14-33-36)13-18-7-8-21-25-19(18)5-4-6-20(25)27(40)37(21)22-9-10-24(38)34-26(22)39/h4-8,14-15,22-23H,9-13,16H2,1-3H3,(H,34,38,39).

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

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 579.60 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 155194490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).