tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate

C32H40N4O7 — CID 163400133

About tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate (PubChem CID 163400133) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
• PubChem CID: 163400133
• Molecular Formula: C32H40N4O7
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(C5CCN(C(=O)OC(C)(C)C)CC5)c(OC)ccc43)C2=O)cc1
• InChI: InChI=1S/C32H40N4O7/c1-32(2,3)43-31(40)34-17-15-21(16-18-34)27-25(42-6)13-11-23-28(27)33(4)30(39)36(23)24-12-14-26(37)35(29(24)38)19-20-7-9-22(41-5)10-8-20/h7-11,13,21,24H,12,14-19H2,1-6H3
• InChIKey: OGKQCPJGDMRISJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 112.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate (CID 163400133) is tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate is COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(C5CCN(C(=O)OC(C)(C)C)CC5)c(OC)ccc43)C2=O)cc1.

What is the InChIKey of tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate?

The InChIKey is OGKQCPJGDMRISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-32(2,3)43-31(40)34-17-15-21(16-18-34)27-25(42-6)13-11-23-28(27)33(4)30(39)36(23)24-12-14-26(37)35(29(24)38)19-20-7-9-22(41-5)10-8-20/h7-11,13,21,24H,12,14-19H2,1-6H3.

What are the key properties of tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate has a molecular weight of 592.69 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163400133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).