6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
C51H56BBrN10O9 — CID 160902215
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESBrc1cnc2c(c1)CCCN2.COC(=O)c1cncc(-c2cnc3c(c2)CCCN3)c1.COC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.NC(=O)N1CCCc2cc(-c3cncc(C(=O)O)c3)cnc21
InChIInChI=1S/C15H14N4O3.C15H15N3O2.C13H18BNO4.C8H9BrN2/c16-15(22)19-3-1-2-9-4-11(8-18-13(9)19)10-5-12(14(20)21)7-17-6-10;1-20-15(19)13-6-11(7-16-8-13)12-5-10-3-2-4-17-14(10)18-9-12;1-12(2)13(3,4)19-14(18-12)10-6-9(7-15-8-10)11(16)17-5;9-7-4-6-2-1-3-10-8(6)11-5-7/h4-8H,1-3H2,(H2,16,22)(H,20,21);5-9H,2-4H2,1H3,(H,17,18);6-8H,1-5H3;4-5H,1-3H2,(H,10,11)
InChIKeySPQSDLBZOBJMSY-UHFFFAOYSA-N
MW1043.79 g/mol
LogP7.33
Rot. Bonds6
About 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 160902215) has the molecular formula C51H56BBrN10O9 and a molecular weight of 1043.79 g/mol. Its IUPAC name is 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.
Molecular Properties
| Compound Name | 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate |
|---|---|
| PubChem CID | 160902215 |
| Molecular Formula | C51H56BBrN10O9 |
| Molecular Weight | 1043.79 g/mol |
| Exact Mass | 1042.35 |
| IUPAC Name | 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate |
| SMILES | Brc1cnc2c(c1)CCCN2.COC(=O)c1cncc(-c2cnc3c(c2)CCCN3)c1.COC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.NC(=O)N1CCCc2cc(-c3cncc(C(=O)O)c3)cnc21 |
| InChI | InChI=1S/C15H14N4O3.C15H15N3O2.C13H18BNO4.C8H9BrN2/c16-15(22)19-3-1-2-9-4-11(8-18-13(9)19)10-5-12(14(20)21)7-17-6-10;1-20-15(19)13-6-11(7-16-8-13)12-5-10-3-2-4-17-14(10)18-9-12;1-12(2)13(3,4)19-14(18-12)10-6-9(7-15-8-10)11(16)17-5;9-7-4-6-2-1-3-10-8(6)11-5-7/h4-8H,1-3H2,(H2,16,22)(H,20,21);5-9H,2-4H2,1H3,(H,17,18);6-8H,1-5H3;4-5H,1-3H2,(H,10,11) |
| InChIKey | SPQSDLBZOBJMSY-UHFFFAOYSA-N |
| XLogP | 7.33 |
| TPSA | 256.09 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 72 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1043.79 |
| LogP ≤ 5 | 7.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The IUPAC name of 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 160902215) is 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is Brc1cnc2c(c1)CCCN2.COC(=O)c1cncc(-c2cnc3c(c2)CCCN3)c1.COC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.NC(=O)N1CCCc2cc(-c3cncc(C(=O)O)c3)cnc21.
What is the InChIKey of 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The InChIKey is SPQSDLBZOBJMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3.C15H15N3O2.C13H18BNO4.C8H9BrN2/c16-15(22)19-3-1-2-9-4-11(8-18-13(9)19)10-5-12(14(20)21)7-17-6-10;1-20-15(19)13-6-11(7-16-8-13)12-5-10-3-2-4-17-14(10)18-9-12;1-12(2)13(3,4)19-14(18-12)10-6-9(7-15-8-10)11(16)17-5;9-7-4-6-2-1-3-10-8(6)11-5-7/h4-8H,1-3H2,(H2,16,22)(H,20,21);5-9H,2-4H2,1H3,(H,17,18);6-8H,1-5H3;4-5H,1-3H2,(H,10,11).
What are the key properties of 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate has a molecular weight of 1043.79 g/mol, XLogP of 7.33, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)pyridine-3-carboxylic acid;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 160902215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 160902215 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.