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

C32H46BBrN4O6 — CID 158608651

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.CC(C)(C)OC(=O)N1CCCc2cc(Br)cnc21
InChIInChI=1S/C19H29BN2O4.C13H17BrN2O2/c1-17(2,3)24-16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-25-18(4,5)19(6,7)26-20;1-13(2,3)18-12(17)16-6-4-5-9-7-10(14)8-15-11(9)16/h11-12H,8-10H2,1-7H3;7-8H,4-6H2,1-3H3
InChIKeyHWOAMGAKMNJYKK-UHFFFAOYSA-N
MW673.46 g/mol
LogP6.60
Rot. Bonds1

About 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

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 (PubChem CID 158608651) has the molecular formula C32H46BBrN4O6 and a molecular weight of 673.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158608651
Molecular FormulaC32H46BBrN4O6
Molecular Weight673.46 g/mol
Exact Mass672.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.CC(C)(C)OC(=O)N1CCCc2cc(Br)cnc21
InChIInChI=1S/C19H29BN2O4.C13H17BrN2O2/c1-17(2,3)24-16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-25-18(4,5)19(6,7)26-20;1-13(2,3)18-12(17)16-6-4-5-9-7-10(14)8-15-11(9)16/h11-12H,8-10H2,1-7H3;7-8H,4-6H2,1-3H3
InChIKeyHWOAMGAKMNJYKK-UHFFFAOYSA-N
XLogP6.60
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.46
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86305857
3-bromo-4-(trifluoromethyl)pyridine;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-[4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;6-[4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[4-(trifluoromethyl)-3-pyridinyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 158548142
tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate
CID 166515526
tert-butyl 6-bromo-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate
CID 11833959
butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 69960632
Di-tert-butyl 6-bromo-2-oxopyrido[2,3-d]pyrimidine-1,3(2H,4H)-dicarboxylate
CID 90341183
5-(8-carbamoyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-3-yl)-3',4',5',6'-tetrahydro-2'H-[3,4']bipyridinyl-1'-carboxylic acid tert-butyl ester
CID 117667734
6-(5-Bromo-pyridin-3-yl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester
CID 117667781
tert-butyl 6-(4-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 117672585
6-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester
CID 123216343
tert-butyl 6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 123578886
Tert-butyl 6-bromo-4-methylidene-2,3-dihydro-1,8-naphthyridine-1-carboxylate
CID 137480883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158608651) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.CC(C)(C)OC(=O)N1CCCc2cc(Br)cnc21.
What is the InChIKey of 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?
The InChIKey is HWOAMGAKMNJYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BN2O4.C13H17BrN2O2/c1-17(2,3)24-16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-25-18(4,5)19(6,7)26-20;1-13(2,3)18-12(17)16-6-4-5-9-7-10(14)8-15-11(9)16/h11-12H,8-10H2,1-7H3;7-8H,4-6H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 673.46 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 8 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;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 158608651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).