5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione

C40H50N8O6 — CID 171474583

About 5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione

5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione (PubChem CID 171474583) has the molecular formula C40H50N8O6 and a molecular weight of 738.89 g/mol. Its IUPAC name is 5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione
• PubChem CID: 171474583
• Molecular Formula: C40H50N8O6
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.39
• IUPAC Name: 5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione
• SMILES: COc1cc(N2CCC3(CCN(CC4CCN(c5cc6c(cc5OC)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1N
• InChI: InChI=1S/C40H50N8O6/c1-44-24-26(22-42-44)27-18-30(41)34(53-2)21-32(27)47-16-10-40(11-17-47)8-14-45(15-9-40)23-25-6-12-46(13-7-25)33-19-28-29(20-35(33)54-3)39(52)48(38(28)51)31-4-5-36(49)43-37(31)50/h18-22,24-25,31H,4-17,23,41H2,1-3H3,(H,43,49,50)
• InChIKey: XVFZULFBOPBOIX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione (CID 171474583) is 5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione is COc1cc(N2CCC3(CCN(CC4CCN(c5cc6c(cc5OC)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1N.

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

The InChIKey is XVFZULFBOPBOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O6/c1-44-24-26(22-42-44)27-18-30(41)34(53-2)21-32(27)47-16-10-40(11-17-47)8-14-45(15-9-40)23-25-6-12-46(13-7-25)33-19-28-29(20-35(33)54-3)39(52)48(38(28)51)31-4-5-36(49)43-37(31)50/h18-22,24-25,31H,4-17,23,41H2,1-3H3,(H,43,49,50).

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

5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione has a molecular weight of 738.89 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione is sourced from PubChem (CID 171474583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).