tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate

C31H34N8O7 — CID 177383072

About tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate

tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate (PubChem CID 177383072) has the molecular formula C31H34N8O7 and a molecular weight of 630.66 g/mol. Its IUPAC name is tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate
• PubChem CID: 177383072
• Molecular Formula: C31H34N8O7
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.26
• IUPAC Name: tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2C1=O
• InChI: InChI=1S/C31H34N8O7/c1-31(2,3)46-30(43)39-25(40)22-9-8-21(18-23(22)26(39)41)33-29(42)32-20-6-4-19(5-7-20)24-34-27(37-10-14-44-15-11-37)36-28(35-24)38-12-16-45-17-13-38/h4-9,18H,10-17H2,1-3H3,(H2,32,33,42)
• InChIKey: BMBYDNLDGDCOOA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 168.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate (CID 177383072) is tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2C1=O.

What is the InChIKey of tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate?

The InChIKey is BMBYDNLDGDCOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O7/c1-31(2,3)46-30(43)39-25(40)22-9-8-21(18-23(22)26(39)41)33-29(42)32-20-6-4-19(5-7-20)24-34-27(37-10-14-44-15-11-37)36-28(35-24)38-12-16-45-17-13-38/h4-9,18H,10-17H2,1-3H3,(H2,32,33,42).

What are the key properties of tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate?

tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate has a molecular weight of 630.66 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-1,3-dioxoisoindole-2-carboxylate is sourced from PubChem (CID 177383072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).