2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate

C29H36N4O7 — CID 171072712

About 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate

2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 171072712) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 171072712
• Molecular Formula: C29H36N4O7
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.26
• IUPAC Name: 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate
• SMILES: CC(C)COC(=O)N1CCC2(CCC(C(=O)Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C29H36N4O7/c1-17(2)16-40-28(39)32-13-11-29(12-14-32)9-7-18(8-10-29)24(35)30-19-3-4-20-21(15-19)27(38)33(26(20)37)22-5-6-23(34)31-25(22)36/h3-4,15,17-18,22H,5-14,16H2,1-2H3,(H,30,35)(H,31,34,36)
• InChIKey: WGJZDNFNOAXHGO-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 171072712) is 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)COC(=O)N1CCC2(CCC(C(=O)Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate?

The InChIKey is WGJZDNFNOAXHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-17(2)16-40-28(39)32-13-11-29(12-14-32)9-7-18(8-10-29)24(35)30-19-3-4-20-21(15-19)27(38)33(26(20)37)22-5-6-23(34)31-25(22)36/h3-4,15,17-18,22H,5-14,16H2,1-2H3,(H,30,35)(H,31,34,36).

What are the key properties of 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate?

2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171072712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).