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

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 Name6-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 CID160902215
Molecular FormulaC51H56BBrN10O9
Molecular Weight1043.79 g/mol
Exact Mass1042.35
IUPAC Name6-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
XLogP7.33
TPSA256.09 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.79
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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).