1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C57H67BBr4N12O7 — CID 158201286

IUPAC1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESBrCCOCCBr.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.N#CC1(c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)CCOCC1.N#CC1(c2cncc(Br)c2)CCOCC1.N#CCc1cncc(Br)c1
InChIInChI=1S/C20H21N5O2.C15H22BN3O3.C11H11BrN2O.C7H5BrN2.C4H8Br2O/c21-13-20(3-6-27-7-4-20)17-9-16(10-23-12-17)15-8-14-2-1-5-25(19(22)26)18(14)24-11-15;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;12-10-5-9(6-14-7-10)11(8-13)1-3-15-4-2-11;8-7-3-6(1-2-9)4-10-5-7;5-1-3-7-4-2-6/h8-12H,1-7H2,(H2,22,26);8-9H,5-7H2,1-4H3,(H2,17,20);5-7H,1-4H2;3-5H,1H2;1-4H2
InChIKeyGAYSZOWVVXFYBY-UHFFFAOYSA-N
MW1362.67 g/mol
LogP9.88
Rot. Bonds9

About 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 158201286) has the molecular formula C57H67BBr4N12O7 and a molecular weight of 1362.67 g/mol. Its IUPAC name is 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID158201286
Molecular FormulaC57H67BBr4N12O7
Molecular Weight1362.67 g/mol
Exact Mass1358.21
IUPAC Name1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESBrCCOCCBr.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.N#CC1(c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)CCOCC1.N#CC1(c2cncc(Br)c2)CCOCC1.N#CCc1cncc(Br)c1
InChIInChI=1S/C20H21N5O2.C15H22BN3O3.C11H11BrN2O.C7H5BrN2.C4H8Br2O/c21-13-20(3-6-27-7-4-20)17-9-16(10-23-12-17)15-8-14-2-1-5-25(19(22)26)18(14)24-11-15;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;12-10-5-9(6-14-7-10)11(8-13)1-3-15-4-2-11;8-7-3-6(1-2-9)4-10-5-7;5-1-3-7-4-2-6/h8-12H,1-7H2,(H2,22,26);8-9H,5-7H2,1-4H3,(H2,17,20);5-7H,1-4H2;3-5H,1H2;1-4H2
InChIKeyGAYSZOWVVXFYBY-UHFFFAOYSA-N
XLogP9.88
TPSA274.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.67
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide with MolForge

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Related Compounds

4-(5-bromo-3-pyridinyl)morpholine;3,5-dibromopyridine;morpholine;6-(5-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 157370656
6-[4-(acetamidomethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(3-bromo-4-pyridinyl)methanamine;N-[(3-bromo-4-pyridinyl)methyl]acetamide;tert-butyl 6-[4-(acetamidomethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;N-[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]methyl]acetamide
CID 158333576
3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 158345215
3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(oxan-4-yloxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;tert-butyl 6-[5-(oxan-4-yloxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;oxan-4-ol;6-[5-(oxan-4-yloxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(oxan-4-yloxymethyl)-3-pyridinyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 158485606
6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 158588856
6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;tert-butyl N-[[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 158826073
6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158841446
1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxamide;6-[5-(1-carbamoylcyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;hydrogen peroxide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 158845009
3-bromo-5-cyclopropylpyridine;6-(5-cyclopropyl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 159303707
acetaldehyde;5-bromo-4-(1-phenylmethoxyethyl)pyridine-3-carbonitrile;6-[5-cyano-4-(1-phenylmethoxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;3,5-dibromo-4-(1-phenylmethoxyethyl)pyridine;3,5-dibromopyridine;1-(3,5-dibromo-4-pyridinyl)ethanol;4-(1-phenylmethoxyethyl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-3-carbonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 160128821
2-(5-bromo-3-pyridinyl)acetonitrile;2-(5-bromo-3-pyridinyl)propanenitrile;6-[5-(1-cyanoethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;iodomethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 160165383
(5-bromo-3-pyridinyl)methanamine;tert-butyl 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;oxane-4-carboxylic acid
CID 160495356

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 158201286) is 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is BrCCOCCBr.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.N#CC1(c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)CCOCC1.N#CC1(c2cncc(Br)c2)CCOCC1.N#CCc1cncc(Br)c1.
What is the InChIKey of 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is GAYSZOWVVXFYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.C15H22BN3O3.C11H11BrN2O.C7H5BrN2.C4H8Br2O/c21-13-20(3-6-27-7-4-20)17-9-16(10-23-12-17)15-8-14-2-1-5-25(19(22)26)18(14)24-11-15;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;12-10-5-9(6-14-7-10)11(8-13)1-3-15-4-2-11;8-7-3-6(1-2-9)4-10-5-7;5-1-3-7-4-2-6/h8-12H,1-7H2,(H2,22,26);8-9H,5-7H2,1-4H3,(H2,17,20);5-7H,1-4H2;3-5H,1H2;1-4H2.
What are the key properties of 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 1362.67 g/mol, XLogP of 9.88, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-bromoethoxy)ethane;2-(5-bromo-3-pyridinyl)acetonitrile;4-(5-bromo-3-pyridinyl)oxane-4-carbonitrile;6-[5-(4-cyanooxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 158201286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).