5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide

C44H57N7O10 — CID 154671691

About 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide

5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide (PubChem CID 154671691) has the molecular formula C44H57N7O10 and a molecular weight of 843.98 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• PubChem CID: 154671691
• Molecular Formula: C44H57N7O10
• Molecular Weight: 843.98 g/mol
• Exact Mass: 843.42
• IUPAC Name: 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3c2CCN(C(=O)NCCCCCCCCNC(=O)COc2cccc4c2C(=O)N(C2CCC(O)NC2=O)C4=O)C3)cc(OC)c1CN(C)C
• InChI: InChI=1S/C44H57N7O10/c1-48(2)23-32-35(59-4)21-27(22-36(32)60-5)30-24-49(3)41(55)31-25-50(20-17-28(30)31)44(58)46-19-11-9-7-6-8-10-18-45-38(53)26-61-34-14-12-13-29-39(34)43(57)51(42(29)56)33-15-16-37(52)47-40(33)54/h12-14,21-22,24,33,37,52H,6-11,15-20,23,25-26H2,1-5H3,(H,45,53)(H,46,58)(H,47,54)
• InChIKey: JERGYJMXZCFYDI-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 201.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.98
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

The IUPAC name of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide (CID 154671691) is 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

The canonical SMILES for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3c2CCN(C(=O)NCCCCCCCCNC(=O)COc2cccc4c2C(=O)N(C2CCC(O)NC2=O)C4=O)C3)cc(OC)c1CN(C)C.

What is the InChIKey of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

The InChIKey is JERGYJMXZCFYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N7O10/c1-48(2)23-32-35(59-4)21-27(22-36(32)60-5)30-24-49(3)41(55)31-25-50(20-17-28(30)31)44(58)46-19-11-9-7-6-8-10-18-45-38(53)26-61-34-14-12-13-29-39(34)43(57)51(42(29)56)33-15-16-37(52)47-40(33)54/h12-14,21-22,24,33,37,52H,6-11,15-20,23,25-26H2,1-5H3,(H,45,53)(H,46,58)(H,47,54).

What are the key properties of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide has a molecular weight of 843.98 g/mol, XLogP of 2.93, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 154671691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).