methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate

C31H38N4O8 — CID 70370459

About methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate

methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate (PubChem CID 70370459) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate
• PubChem CID: 70370459
• Molecular Formula: C31H38N4O8
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.27
• IUPAC Name: methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)C(CC(C)(C)NCC(O)COc3ccccc3OC)NC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H38N4O8/c1-18-26(30(38)42-5)27(19-9-8-10-20(13-19)35(39)40)28-23(34-18)16-32-22(29(28)37)14-31(2,3)33-15-21(36)17-43-25-12-7-6-11-24(25)41-4/h6-13,21-22,27,32-34,36H,14-17H2,1-5H3
• InChIKey: ISOXXGVGJJAFFP-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 161.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate?

The IUPAC name of methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate (CID 70370459) is methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate?

The canonical SMILES for methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C(CC(C)(C)NCC(O)COc3ccccc3OC)NC2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate?

The InChIKey is ISOXXGVGJJAFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-18-26(30(38)42-5)27(19-9-8-10-20(13-19)35(39)40)28-23(34-18)16-32-22(29(28)37)14-31(2,3)33-15-21(36)17-43-25-12-7-6-11-24(25)41-4/h6-13,21-22,27,32-34,36H,14-17H2,1-5H3.

What are the key properties of methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate?

methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 2.73, 12 rotatable bonds, 4 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]-2-methylpropyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 70370459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).