tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol

C36H44Br2N4O9 — CID 158953982

IUPACtert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(O)c2Br)C1.CC(C)(C)OC(=O)N1CCc2c(ccc(OCc3cnco3)c2Br)C1.OCc1cnco1
InChIInChI=1S/C18H21BrN2O4.C14H18BrNO3.C4H5NO2/c1-18(2,3)25-17(22)21-7-6-14-12(9-21)4-5-15(16(14)19)23-10-13-8-20-11-24-13;1-14(2,3)19-13(18)16-7-6-10-9(8-16)4-5-11(17)12(10)15;6-2-4-1-5-3-7-4/h4-5,8,11H,6-7,9-10H2,1-3H3;4-5,17H,6-8H2,1-3H3;1,3,6H,2H2
InChIKeyJLTYIHUFYGSVDL-UHFFFAOYSA-N
MW836.57 g/mol
LogP7.92
Rot. Bonds4

About tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol

tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol (PubChem CID 158953982) has the molecular formula C36H44Br2N4O9 and a molecular weight of 836.57 g/mol. Its IUPAC name is tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol.

Molecular Properties

Compound Nametert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol
PubChem CID158953982
Molecular FormulaC36H44Br2N4O9
Molecular Weight836.57 g/mol
Exact Mass834.15
IUPAC Nametert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(O)c2Br)C1.CC(C)(C)OC(=O)N1CCc2c(ccc(OCc3cnco3)c2Br)C1.OCc1cnco1
InChIInChI=1S/C18H21BrN2O4.C14H18BrNO3.C4H5NO2/c1-18(2,3)25-17(22)21-7-6-14-12(9-21)4-5-15(16(14)19)23-10-13-8-20-11-24-13;1-14(2,3)19-13(18)16-7-6-10-9(8-16)4-5-11(17)12(10)15;6-2-4-1-5-3-7-4/h4-5,8,11H,6-7,9-10H2,1-3H3;4-5,17H,6-8H2,1-3H3;1,3,6H,2H2
InChIKeyJLTYIHUFYGSVDL-UHFFFAOYSA-N
XLogP7.92
TPSA160.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.57
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
CID 162458509
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
N-[3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide
CID 162458104
tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154641170
tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126837447
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol?
The IUPAC name of tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol (CID 158953982) is tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol.
What is the SMILES notation for tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol?
The canonical SMILES for tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol is CC(C)(C)OC(=O)N1CCc2c(ccc(O)c2Br)C1.CC(C)(C)OC(=O)N1CCc2c(ccc(OCc3cnco3)c2Br)C1.OCc1cnco1.
What is the InChIKey of tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol?
The InChIKey is JLTYIHUFYGSVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4.C14H18BrNO3.C4H5NO2/c1-18(2,3)25-17(22)21-7-6-14-12(9-21)4-5-15(16(14)19)23-10-13-8-20-11-24-13;1-14(2,3)19-13(18)16-7-6-10-9(8-16)4-5-11(17)12(10)15;6-2-4-1-5-3-7-4/h4-5,8,11H,6-7,9-10H2,1-3H3;4-5,17H,6-8H2,1-3H3;1,3,6H,2H2.
What are the key properties of tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol?
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol has a molecular weight of 836.57 g/mol, XLogP of 7.92, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,3-oxazol-5-ylmethanol is sourced from PubChem (CID 158953982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).