methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate

C29H32N4O8 — CID 19829381

About methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate

methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 19829381) has the molecular formula C29H32N4O8 and a molecular weight of 564.60 g/mol. Its IUPAC name is methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate
• PubChem CID: 19829381
• Molecular Formula: C29H32N4O8
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.22
• IUPAC Name: methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2ccn(CCNCC(O)COc3ccccc3OC)c(=O)c2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H32N4O8/c1-18-25(29(36)40-3)26(19-7-6-8-20(15-19)33(37)38)27-22(31-18)11-13-32(28(27)35)14-12-30-16-21(34)17-41-24-10-5-4-9-23(24)39-2/h4-11,13,15,21,26,30-31,34H,12,14,16-17H2,1-3H3
• InChIKey: ZUIFJQPLIPYSSS-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 154.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The IUPAC name of methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 19829381) is methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The canonical SMILES for methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate is COC(=O)C1=C(C)Nc2ccn(CCNCC(O)COc3ccccc3OC)c(=O)c2C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The InChIKey is ZUIFJQPLIPYSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O8/c1-18-25(29(36)40-3)26(19-7-6-8-20(15-19)33(37)38)27-22(31-18)11-13-32(28(27)35)14-12-30-16-21(34)17-41-24-10-5-4-9-23(24)39-2/h4-11,13,15,21,26,30-31,34H,12,14,16-17H2,1-3H3.

What are the key properties of methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 564.60 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 19829381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).