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

C33H35N5O5 — CID 169201314

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

(3S)-3-[1'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201314) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is (3S)-3-[1'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]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'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169201314
• Molecular Formula: C33H35N5O5
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.26
• IUPAC Name: (3S)-3-[1'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4cccc(-c5cnn(CC6COC6)c5)c4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C33H35N5O5/c39-29-7-6-28(31(40)35-29)38-17-26-25(32(38)41)4-5-27-30(26)43-20-33(27)8-10-36(11-9-33)14-21-2-1-3-23(12-21)24-13-34-37(16-24)15-22-18-42-19-22/h1-5,12-13,16,22,28H,6-11,14-15,17-20H2,(H,35,39,40)/t28-/m0/s1
• InChIKey: OUXSVNDUGGLZDI-NDEPHWFRSA-N
• XLogP: 2.88
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]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'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201314) is (3S)-3-[1'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]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'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]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'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4cccc(-c5cnn(CC6COC6)c5)c4)CC3)C2=O)C(=O)N1.

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

The InChIKey is OUXSVNDUGGLZDI-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H35N5O5/c39-29-7-6-28(31(40)35-29)38-17-26-25(32(38)41)4-5-27-30(26)43-20-33(27)8-10-36(11-9-33)14-21-2-1-3-23(12-21)24-13-34-37(16-24)15-22-18-42-19-22/h1-5,12-13,16,22,28H,6-11,14-15,17-20H2,(H,35,39,40)/t28-/m0/s1.

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

(3S)-3-[1'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 581.67 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[[3-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).