3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride

C46H59Br2ClN8O8 — CID 158255386

About 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride

3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride (PubChem CID 158255386) has the molecular formula C46H59Br2ClN8O8 and a molecular weight of 1047.29 g/mol. Its IUPAC name is 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride
• PubChem CID: 158255386
• Molecular Formula: C46H59Br2ClN8O8
• Molecular Weight: 1047.29 g/mol
• Exact Mass: 1044.25
• IUPAC Name: 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride
• SMILES: Brc1cnc2c(c1)CNCC2.CC(C)(C)OC(=O)N1CCc2ncc(Br)cc2C1.COC(=O)c1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2.COC(=O)c1cnc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C15H20N2O4.C13H17BrN2O2.C10H12N2O2.C8H9BrN2.ClH/c1-15(2,3)21-14(19)17-6-5-12-11(9-17)7-10(8-16-12)13(18)20-4;1-13(2,3)18-12(17)16-5-4-11-9(8-16)6-10(14)7-15-11;1-14-10(13)8-4-7-5-11-3-2-9(7)12-6-8;9-7-3-6-4-10-2-1-8(6)11-5-7;/h7-8H,5-6,9H2,1-4H3;6-7H,4-5,8H2,1-3H3;4,6,11H,2-3,5H2,1H3;3,5,10H,1-2,4H2;1H
• InChIKey: JVLVZEYQYDYJNN-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 187.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.29
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride?

The IUPAC name of 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride (CID 158255386) is 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride.

What is the SMILES notation for 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride?

The canonical SMILES for 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride is Brc1cnc2c(c1)CNCC2.CC(C)(C)OC(=O)N1CCc2ncc(Br)cc2C1.COC(=O)c1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2.COC(=O)c1cnc2c(c1)CNCC2.Cl.

What is the InChIKey of 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride?

The InChIKey is JVLVZEYQYDYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.C13H17BrN2O2.C10H12N2O2.C8H9BrN2.ClH/c1-15(2,3)21-14(19)17-6-5-12-11(9-17)7-10(8-16-12)13(18)20-4;1-13(2,3)18-12(17)16-5-4-11-9(8-16)6-10(14)7-15-11;1-14-10(13)8-4-7-5-11-3-2-9(7)12-6-8;9-7-3-6-4-10-2-1-8(6)11-5-7;/h7-8H,5-6,9H2,1-4H3;6-7H,4-5,8H2,1-3H3;4,6,11H,2-3,5H2,1H3;3,5,10H,1-2,4H2;1H.

What are the key properties of 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride?

3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride has a molecular weight of 1047.29 g/mol, XLogP of 7.72, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 158255386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).