Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate

C₅₄H₇₃BrN₈O₁₂ — CID 158721042

About Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate

Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate (PubChem CID 158721042) has the molecular formula C₅₄H₇₃BrN₈O₁₂ and a molecular weight of 1106.13 g/mol. Its IUPAC name is tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate
• PubChem CID: 158721042
• Molecular Formula: C₅₄H₇₃BrN₈O₁₂
• Molecular Weight: 1106.13 g/mol
• Exact Mass: 1104.45
• IUPAC Name: tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate
• SMILES: CC.CC(C)(C)OC(=O)N1CCCc2cc(Br)cnc21.CC(C)(C)OC(=O)N1CCCc2cc(C(=O)O)cnc21.COC(=O)c1cnc2c(c1)CCCN2.COC(=O)c1cnc2c(c1)CCCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20N2O4.C14H18N2O4.C13H17BrN2O2.C10H12N2O2.C2H6/c1-15(2,3)21-14(19)17-7-5-6-10-8-11(13(18)20-4)9-16-12(10)17;1-14(2,3)20-13(19)16-6-4-5-9-7-10(12(17)18)8-15-11(9)16;1-13(2,3)18-12(17)16-6-4-5-9-7-10(14)8-15-11(9)16;1-14-10(13)8-5-7-3-2-4-11-9(7)12-6-8;1-2/h8-9H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3,(H,17,18);7-8H,4-6H2,1-3H3;5-6H,2-4H2,1H3,(H,11,12);1-2H3
• InChIKey: IJXNAUALIVIADE-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 242.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.13
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate?

The IUPAC name of Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate (CID 158721042) is tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate is CC.CC(C)(C)OC(=O)N1CCCc2cc(Br)cnc21.CC(C)(C)OC(=O)N1CCCc2cc(C(=O)O)cnc21.COC(=O)c1cnc2c(c1)CCCN2.COC(=O)c1cnc2c(c1)CCCN2C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate?

The InChIKey is IJXNAUALIVIADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.C14H18N2O4.C13H17BrN2O2.C10H12N2O2.C2H6/c1-15(2,3)21-14(19)17-7-5-6-10-8-11(13(18)20-4)9-16-12(10)17;1-14(2,3)20-13(19)16-6-4-5-9-7-10(12(17)18)8-15-11(9)16;1-13(2,3)18-12(17)16-6-4-5-9-7-10(14)8-15-11(9)16;1-14-10(13)8-5-7-3-2-4-11-9(7)12-6-8;1-2/h8-9H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3,(H,17,18);7-8H,4-6H2,1-3H3;5-6H,2-4H2,1H3,(H,11,12);1-2H3.

What are the key properties of Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate?

Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate has a molecular weight of 1106.13 g/mol, XLogP of 10.81, 3 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 158721042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158721042 — identifiers, structure, computed properties (public domain)

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