[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate

C29H27FN4O6 — CID 178070333

About [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate (PubChem CID 178070333) has the molecular formula C29H27FN4O6 and a molecular weight of 546.56 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate
• PubChem CID: 178070333
• Molecular Formula: C29H27FN4O6
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.19
• IUPAC Name: [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)c1cc2c(cc1F)N(C1CCC1)C(=O)C21CC1
• InChI: InChI=1S/C29H27FN4O6/c1-32(23-12-19-22(13-20(23)30)34(16-3-2-4-16)27(38)29(19)9-10-29)28(39)40-17-6-5-15-14-33(26(37)18(15)11-17)21-7-8-24(35)31-25(21)36/h5-6,11-13,16,21H,2-4,7-10,14H2,1H3,(H,31,35,36)
• InChIKey: AHKOESVQJNCWSG-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	3.15
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 [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate?

The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate (CID 178070333) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate.

What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate?

The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate is CN(C(=O)Oc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)c1cc2c(cc1F)N(C1CCC1)C(=O)C21CC1.

What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate?

The InChIKey is AHKOESVQJNCWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O6/c1-32(23-12-19-22(13-20(23)30)34(16-3-2-4-16)27(38)29(19)9-10-29)28(39)40-17-6-5-15-14-33(26(37)18(15)11-17)21-7-8-24(35)31-25(21)36/h5-6,11-13,16,21H,2-4,7-10,14H2,1H3,(H,31,35,36).

What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate?

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate has a molecular weight of 546.56 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate is sourced from PubChem (CID 178070333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).