3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C38H49FN8O3 — CID 175801466

About 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175801466) has the molecular formula C38H49FN8O3 and a molecular weight of 686.87 g/mol. Its IUPAC name is 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175801466
• Molecular Formula: C38H49FN8O3
• Molecular Weight: 686.87 g/mol
• Exact Mass: 686.40
• IUPAC Name: 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C1c2cc(F)c(N3CCCC4(CCN(C5CCN(c6cc(OC)c(N)cc6-c6cnn(C)c6)CC5)CC4)C3)cc2C([2H])N1C1CCC(=O)NC1=O
• InChI: InChI=1S/C38H49FN8O3/c1-43-21-27(20-41-43)29-18-31(40)35(50-2)19-33(29)45-12-6-28(7-13-45)44-14-9-38(10-15-44)8-3-11-46(24-38)34-17-26-23-47(22-25(26)16-30(34)39)32-4-5-36(48)42-37(32)49/h16-21,28,32H,3-15,22-24,40H2,1-2H3,(H,42,48,49)/i22D,23D
• InChIKey: ISIKJUYGFGNLFW-RELLBMAQSA-N
• XLogP: 4.29
• TPSA: 112.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.87
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175801466) is 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is [2H]C1c2cc(F)c(N3CCCC4(CCN(C5CCN(c6cc(OC)c(N)cc6-c6cnn(C)c6)CC5)CC4)C3)cc2C([2H])N1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ISIKJUYGFGNLFW-RELLBMAQSA-N. The full InChI is InChI=1S/C38H49FN8O3/c1-43-21-27(20-41-43)29-18-31(40)35(50-2)19-33(29)45-12-6-28(7-13-45)44-14-9-38(10-15-44)8-3-11-46(24-38)34-17-26-23-47(22-25(26)16-30(34)39)32-4-5-36(48)42-37(32)49/h16-21,28,32H,3-15,22-24,40H2,1-2H3,(H,42,48,49)/i22D,23D.

What are the key properties of 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 686.87 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[9-[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dideuterio-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175801466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).