tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

C31H45F2N5O4 — CID 167463692

About tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (PubChem CID 167463692) has the molecular formula C31H45F2N5O4 and a molecular weight of 589.73 g/mol. Its IUPAC name is tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
• PubChem CID: 167463692
• Molecular Formula: C31H45F2N5O4
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.34
• IUPAC Name: tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
• SMILES: CN(c1cc(F)c(N2CCC(CN3CCC4(CC3)CC(NC(=O)OC(C)(C)C)C4)CC2)c(F)c1)C1CCC(=O)NC1=O
• InChI: InChI=1S/C31H45F2N5O4/c1-30(2,3)42-29(41)34-21-17-31(18-21)9-13-37(14-10-31)19-20-7-11-38(12-8-20)27-23(32)15-22(16-24(27)33)36(4)25-5-6-26(39)35-28(25)40/h15-16,20-21,25H,5-14,17-19H2,1-4H3,(H,34,41)(H,35,39,40)
• InChIKey: ZENGWLBXEXOAGA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (CID 167463692) is tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is CN(c1cc(F)c(N2CCC(CN3CCC4(CC3)CC(NC(=O)OC(C)(C)C)C4)CC2)c(F)c1)C1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?

The InChIKey is ZENGWLBXEXOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F2N5O4/c1-30(2,3)42-29(41)34-21-17-31(18-21)9-13-37(14-10-31)19-20-7-11-38(12-8-20)27-23(32)15-22(16-24(27)33)36(4)25-5-6-26(39)35-28(25)40/h15-16,20-21,25H,5-14,17-19H2,1-4H3,(H,34,41)(H,35,39,40).

What are the key properties of tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?

tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate has a molecular weight of 589.73 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is sourced from PubChem (CID 167463692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).