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

C39H48N8O5 — CID 166095658

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

5-[9-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166095658) has the molecular formula C39H48N8O5 and a molecular weight of 708.86 g/mol. Its IUPAC name is 5-[9-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[9-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166095658
• Molecular Formula: C39H48N8O5
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.37
• IUPAC Name: 5-[9-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(CN3CCC4(CCCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(-c2cnn(C)c2)cc1N
• InChI: InChI=1S/C39H48N8O5/c1-43-23-26(21-41-43)29-19-31(40)34(52-2)20-33(29)45-14-8-25(9-15-45)22-44-16-11-39(12-17-44)10-3-13-46(24-39)27-4-5-28-30(18-27)38(51)47(37(28)50)32-6-7-35(48)42-36(32)49/h4-5,18-21,23,25,32H,3,6-17,22,24,40H2,1-2H3,(H,42,48,49)
• InChIKey: LLEZMVDOGKCWQT-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 5-[9-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166095658) is 5-[9-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[9-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(CN3CCC4(CCCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(-c2cnn(C)c2)cc1N.

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

The InChIKey is LLEZMVDOGKCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N8O5/c1-43-23-26(21-41-43)29-19-31(40)34(52-2)20-33(29)45-14-8-25(9-15-45)22-44-16-11-39(12-17-44)10-3-13-46(24-39)27-4-5-28-30(18-27)38(51)47(37(28)50)32-6-7-35(48)42-36(32)49/h4-5,18-21,23,25,32H,3,6-17,22,24,40H2,1-2H3,(H,42,48,49).

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

5-[9-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 708.86 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166095658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).