5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C27H35N5O5 — CID 174333470

About 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 174333470) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 174333470
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(C)(C)N1CCCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1=O
• InChI: InChI=1S/C27H35N5O5/c1-27(2,3)31-12-4-11-30(26(31)37)16-17-9-13-29(14-10-17)18-5-6-19-20(15-18)25(36)32(24(19)35)21-7-8-22(33)28-23(21)34/h5-6,15,17,21H,4,7-14,16H2,1-3H3,(H,28,33,34)
• InChIKey: GBFSHLCWOPWKIE-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 174333470) is 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)(C)N1CCCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1=O.

What is the InChIKey of 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is GBFSHLCWOPWKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-27(2,3)31-12-4-11-30(26(31)37)16-17-9-13-29(14-10-17)18-5-6-19-20(15-18)25(36)32(24(19)35)21-7-8-22(33)28-23(21)34/h5-6,15,17,21H,4,7-14,16H2,1-3H3,(H,28,33,34).

What are the key properties of 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 509.61 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 174333470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).