3-[5-[7-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H53N7O6 — CID 167395247

About 3-[5-[7-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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 167395247) has the molecular formula C45H53N7O6 and a molecular weight of 787.96 g/mol. Its IUPAC name is 3-[5-[7-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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: 167395247
• Molecular Formula: C45H53N7O6
• Molecular Weight: 787.96 g/mol
• Exact Mass: 787.41
• IUPAC Name: 3-[5-[7-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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(-c2cn(C)c(=O)c3ccc(N(C)C)cc23)cc(OC)c1CN1CC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)C1
• InChI: InChI=1S/C45H53N7O6/c1-47(2)31-8-9-33-35(18-31)36(24-48(3)43(33)55)30-16-39(57-4)37(40(17-30)58-5)25-50-21-28(22-50)20-49-14-12-45(13-15-49)26-51(27-45)32-7-6-29-23-52(44(56)34(29)19-32)38-10-11-41(53)46-42(38)54/h6-9,16-19,24,28,38H,10-15,20-23,25-27H2,1-5H3,(H,46,53,54)
• InChIKey: WFBAVVLUQUZJHM-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 119.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167395247) is 3-[5-[7-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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(-c2cn(C)c(=O)c3ccc(N(C)C)cc23)cc(OC)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-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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 WFBAVVLUQUZJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O6/c1-47(2)31-8-9-33-35(18-31)36(24-48(3)43(33)55)30-16-39(57-4)37(40(17-30)58-5)25-50-21-28(22-50)20-49-14-12-45(13-15-49)26-51(27-45)32-7-6-29-23-52(44(56)34(29)19-32)38-10-11-41(53)46-42(38)54/h6-9,16-19,24,28,38H,10-15,20-23,25-27H2,1-5H3,(H,46,53,54).

What are the key properties of 3-[5-[7-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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 787.96 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]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 167395247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).