3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H50N8O6 — CID 167395417

About 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167395417) has the molecular formula C45H50N8O6 and a molecular weight of 798.95 g/mol. Its IUPAC name is 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167395417
• Molecular Formula: C45H50N8O6
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.39
• IUPAC Name: 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2c[nH]c(=O)c3cnc(N4CC5(CC5)C4)cc23)cc(O)c1CN1CC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)C1
• InChI: InChI=1S/C45H50N8O6/c1-59-38-13-29(33-16-47-41(56)34-17-46-39(15-32(33)34)52-25-44(26-52)6-7-44)12-37(54)35(38)22-50-19-27(20-50)18-49-10-8-45(9-11-49)23-51(24-45)30-3-2-28-21-53(43(58)31(28)14-30)36-4-5-40(55)48-42(36)57/h2-3,12-17,27,36,54H,4-11,18-26H2,1H3,(H,47,56)(H,48,55,57)
• InChIKey: YDELRXBDLKXGLI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 154.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167395417) is 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2c[nH]c(=O)c3cnc(N4CC5(CC5)C4)cc23)cc(O)c1CN1CC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)C1.

What is the InChIKey of 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YDELRXBDLKXGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N8O6/c1-59-38-13-29(33-16-47-41(56)34-17-46-39(15-32(33)34)52-25-44(26-52)6-7-44)12-37(54)35(38)22-50-19-27(20-50)18-49-10-8-45(9-11-49)23-51(24-45)30-3-2-28-21-53(43(58)31(28)14-30)36-4-5-40(55)48-42(36)57/h2-3,12-17,27,36,54H,4-11,18-26H2,1H3,(H,47,56)(H,48,55,57).

What are the key properties of 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 798.95 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167395417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).