3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H45N7O6 — CID 162777527

About 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162777527) has the molecular formula C39H45N7O6 and a molecular weight of 710.85 g/mol. Its IUPAC name is 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 162777527
• Molecular Formula: C39H45N7O6
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.36
• IUPAC Name: 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])([2H])n1cc(-c2cc(OC)c(CN3[C@H](C)CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)C[C@H]3C)c(OC)c2)c2cc(N(C)C)ncc2c1=O
• InChI: InChI=1S/C39H45N7O6/c1-22-17-44(26-9-8-24-19-46(39(50)27(24)14-26)32-10-11-36(47)41-37(32)48)18-23(2)45(22)21-31-33(51-6)12-25(13-34(31)52-7)30-20-43(5)38(49)29-16-40-35(42(3)4)15-28(29)30/h8-9,12-16,20,22-23,32H,10-11,17-19,21H2,1-7H3,(H,41,47,48)/t22-,23-,32?/m1/s1/i5D3
• InChIKey: OBGWWQLSSODEPV-KJSYBBHDSA-N
• XLogP: 3.54
• TPSA: 129.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	3.54
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-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162777527) is 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])([2H])n1cc(-c2cc(OC)c(CN3[C@H](C)CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)C[C@H]3C)c(OC)c2)c2cc(N(C)C)ncc2c1=O.

What is the InChIKey of 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OBGWWQLSSODEPV-KJSYBBHDSA-N. The full InChI is InChI=1S/C39H45N7O6/c1-22-17-44(26-9-8-24-19-46(39(50)27(24)14-26)32-10-11-36(47)41-37(32)48)18-23(2)45(22)21-31-33(51-6)12-25(13-34(31)52-7)30-20-43(5)38(49)29-16-40-35(42(3)4)15-28(29)30/h8-9,12-16,20,22-23,32H,10-11,17-19,21H2,1-7H3,(H,41,47,48)/t22-,23-,32?/m1/s1/i5D3.

What are the key properties of 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 710.85 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162777527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).