tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C36H47N5O7 — CID 177302011

About tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 177302011) has the molecular formula C36H47N5O7 and a molecular weight of 661.80 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 177302011
• Molecular Formula: C36H47N5O7
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.35
• IUPAC Name: tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)CCC(n3c(=O)oc4cc(CN5CCN(CC6CCN(C(=O)OC(C)(C)C)CC6)CC5)ccc43)C2=O)cc1
• InChI: InChI=1S/C36H47N5O7/c1-36(2,3)48-34(44)39-15-13-26(14-16-39)22-37-17-19-38(20-18-37)23-27-7-10-29-31(21-27)47-35(45)41(29)30-11-12-32(42)40(33(30)43)24-25-5-8-28(46-4)9-6-25/h5-10,21,26,30H,11-20,22-24H2,1-4H3
• InChIKey: IMKHSYNCQFROMV-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 117.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 177302011) is tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is COc1ccc(CN2C(=O)CCC(n3c(=O)oc4cc(CN5CCN(CC6CCN(C(=O)OC(C)(C)C)CC6)CC5)ccc43)C2=O)cc1.

What is the InChIKey of tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is IMKHSYNCQFROMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O7/c1-36(2,3)48-34(44)39-15-13-26(14-16-39)22-37-17-19-38(20-18-37)23-27-7-10-29-31(21-27)47-35(45)41(29)30-11-12-32(42)40(33(30)43)24-25-5-8-28(46-4)9-6-25/h5-10,21,26,30H,11-20,22-24H2,1-4H3.

What are the key properties of tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 661.80 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177302011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).