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

C30H31N5O4 — CID 175937269

About (3S)-3-[1'-[dideuterio-[3-[1-(trideuteriomethyl)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'-[dideuterio-[3-[1-(trideuteriomethyl)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 175937269) has the molecular formula C30H31N5O4 and a molecular weight of 530.64 g/mol. Its IUPAC name is (3S)-3-[1'-[dideuterio-[3-[1-(trideuteriomethyl)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'-[dideuterio-[3-[1-(trideuteriomethyl)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: 175937269
• Molecular Formula: C30H31N5O4
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: (3S)-3-[1'-[dideuterio-[3-[1-(trideuteriomethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])(c1cccc(-c2cnn(C([2H])([2H])[2H])c2)c1)N1CCC2(CC1)COc1c2ccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C30H31N5O4/c1-33-16-21(14-31-33)20-4-2-3-19(13-20)15-34-11-9-30(10-12-34)18-39-27-23-17-35(25-7-8-26(36)32-28(25)37)29(38)22(23)5-6-24(27)30/h2-6,13-14,16,25H,7-12,15,17-18H2,1H3,(H,32,36,37)/t25-/m0/s1/i1D3,15D2
• InChIKey: SITNTOVOBBQZJQ-BNBUPHTRSA-N
• XLogP: 2.77
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	2.77
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'-[dideuterio-[3-[1-(trideuteriomethyl)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'-[dideuterio-[3-[1-(trideuteriomethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 175937269) is (3S)-3-[1'-[dideuterio-[3-[1-(trideuteriomethyl)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'-[dideuterio-[3-[1-(trideuteriomethyl)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'-[dideuterio-[3-[1-(trideuteriomethyl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is [2H]C([2H])(c1cccc(-c2cnn(C([2H])([2H])[2H])c2)c1)N1CCC2(CC1)COc1c2ccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (3S)-3-[1'-[dideuterio-[3-[1-(trideuteriomethyl)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 SITNTOVOBBQZJQ-BNBUPHTRSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-33-16-21(14-31-33)20-4-2-3-19(13-20)15-34-11-9-30(10-12-34)18-39-27-23-17-35(25-7-8-26(36)32-28(25)37)29(38)22(23)5-6-24(27)30/h2-6,13-14,16,25H,7-12,15,17-18H2,1H3,(H,32,36,37)/t25-/m0/s1/i1D3,15D2.

What are the key properties of (3S)-3-[1'-[dideuterio-[3-[1-(trideuteriomethyl)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'-[dideuterio-[3-[1-(trideuteriomethyl)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 530.64 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[dideuterio-[3-[1-(trideuteriomethyl)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 175937269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).