(3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C29H31N5O4 — CID 169201072

About (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201072) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169201072
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: CCn1ncc2ccc(CN3CCC4(CC3)COc3c4ccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc21
• InChI: InChI=1S/C29H31N5O4/c1-2-34-24-13-18(3-4-19(24)14-30-34)15-32-11-9-29(10-12-32)17-38-26-21-16-33(23-7-8-25(35)31-27(23)36)28(37)20(21)5-6-22(26)29/h3-6,13-14,23H,2,7-12,15-17H2,1H3,(H,31,35,36)/t23-/m0/s1
• InChIKey: DEXOJIACGFKCEN-QHCPKHFHSA-N
• XLogP: 2.74
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
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 (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201072) is (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is CCn1ncc2ccc(CN3CCC4(CC3)COc3c4ccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc21.

What is the InChIKey of (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is DEXOJIACGFKCEN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-2-34-24-13-18(3-4-19(24)14-30-34)15-32-11-9-29(10-12-32)17-38-26-21-16-33(23-7-8-25(35)31-27(23)36)28(37)20(21)5-6-22(26)29/h3-6,13-14,23H,2,7-12,15-17H2,1H3,(H,31,35,36)/t23-/m0/s1.

What are the key properties of (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

(3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 513.60 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[(1-ethylindazol-6-yl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).