[3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate

C40H42N6O10 — CID 164844172

About [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate

[3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 164844172) has the molecular formula C40H42N6O10 and a molecular weight of 766.81 g/mol. Its IUPAC name is [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 164844172
• Molecular Formula: C40H42N6O10
• Molecular Weight: 766.81 g/mol
• Exact Mass: 766.30
• IUPAC Name: [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)N(COC(=O)[C@@H](N)C(C)C)C2=O)C3=O)C1
• InChI: InChI=1S/C40H42N6O10/c1-21(2)35(41)40(52)55-20-45-34(47)9-8-31(39(45)51)46-37(49)26-7-6-23(14-27(26)38(46)50)56-24-16-44(17-24)19-30-32(53-4)12-22(13-33(30)54-5)29-18-43(3)36(48)28-15-42-11-10-25(28)29/h6-7,10-15,18,21,24,31,35H,8-9,16-17,19-20,41H2,1-5H3/t31?,35-/m0/s1
• InChIKey: BGRDPCMNYKNFFN-IKAUJVHPSA-N
• XLogP: 2.48
• TPSA: 192.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.81
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 164844172) is [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)N(COC(=O)[C@@H](N)C(C)C)C2=O)C3=O)C1.

What is the InChIKey of [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is BGRDPCMNYKNFFN-IKAUJVHPSA-N. The full InChI is InChI=1S/C40H42N6O10/c1-21(2)35(41)40(52)55-20-45-34(47)9-8-31(39(45)51)46-37(49)26-7-6-23(14-27(26)38(46)50)56-24-16-44(17-24)19-30-32(53-4)12-22(13-33(30)54-5)29-18-43(3)36(48)28-15-42-11-10-25(28)29/h6-7,10-15,18,21,24,31,35H,8-9,16-17,19-20,41H2,1-5H3/t31?,35-/m0/s1.

What are the key properties of [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

[3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 766.81 g/mol, XLogP of 2.48, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]oxy-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164844172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).