5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid

C45H55N7O12 — CID 155026484

About 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid

5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid (PubChem CID 155026484) has the molecular formula C45H55N7O12 and a molecular weight of 885.97 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid
• PubChem CID: 155026484
• Molecular Formula: C45H55N7O12
• Molecular Weight: 885.97 g/mol
• Exact Mass: 885.39
• IUPAC Name: 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid
• SMILES: COc1cc(-c2cn(C)c(=O)c3c2CCN(C(=O)NCCCCCCCCNC(=O)COc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)C3C(=O)O)cc(OC)c1CN(C)C
• InChI: InChI=1S/C45H55N7O12/c1-49(2)23-30-33(62-4)21-26(22-34(30)63-5)29-24-50(3)42(57)38-27(29)17-20-51(39(38)44(59)60)45(61)47-19-11-9-7-6-8-10-18-46-36(54)25-64-32-14-12-13-28-37(32)43(58)52(41(28)56)31-15-16-35(53)48-40(31)55/h12-14,21-22,24,31,39H,6-11,15-20,23,25H2,1-5H3,(H,46,54)(H,47,61)(H,59,60)(H,48,53,55)
• InChIKey: BEVKRFAKJWSXEM-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 235.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.97
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid?

The IUPAC name of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid (CID 155026484) is 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid.

What is the SMILES notation for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid?

The canonical SMILES for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid is COc1cc(-c2cn(C)c(=O)c3c2CCN(C(=O)NCCCCCCCCNC(=O)COc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)C3C(=O)O)cc(OC)c1CN(C)C.

What is the InChIKey of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid?

The InChIKey is BEVKRFAKJWSXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N7O12/c1-49(2)23-30-33(62-4)21-26(22-34(30)63-5)29-24-50(3)42(57)38-27(29)17-20-51(39(38)44(59)60)45(61)47-19-11-9-7-6-8-10-18-46-36(54)25-64-32-14-12-13-28-37(32)43(58)52(41(28)56)31-15-16-35(53)48-40(31)55/h12-14,21-22,24,31,39H,6-11,15-20,23,25H2,1-5H3,(H,46,54)(H,47,61)(H,59,60)(H,48,53,55).

What are the key properties of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid?

5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid has a molecular weight of 885.97 g/mol, XLogP of 2.76, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 155026484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).