7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H32Br2N2O2 — CID 163584964

IUPAC7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc(Br)cc2c1CCN(C(=O)OC(C)(C)C)C2.Cc1cc(Br)cc2c1CCNC2
InChIInChI=1S/C15H20BrNO2.C10H12BrN/c1-10-7-12(16)8-11-9-17(6-5-13(10)11)14(18)19-15(2,3)4;1-7-4-9(11)5-8-6-12-3-2-10(7)8/h7-8H,5-6,9H2,1-4H3;4-5,12H,2-3,6H2,1H3
InChIKeyGKRZKRWTUONYJI-UHFFFAOYSA-N
MW552.35 g/mol
LogP6.45
Rot. Bonds

About 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 163584964) has the molecular formula C25H32Br2N2O2 and a molecular weight of 552.35 g/mol. Its IUPAC name is 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID163584964
Molecular FormulaC25H32Br2N2O2
Molecular Weight552.35 g/mol
Exact Mass550.08
IUPAC Name7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc(Br)cc2c1CCN(C(=O)OC(C)(C)C)C2.Cc1cc(Br)cc2c1CCNC2
InChIInChI=1S/C15H20BrNO2.C10H12BrN/c1-10-7-12(16)8-11-9-17(6-5-13(10)11)14(18)19-15(2,3)4;1-7-4-9(11)5-8-6-12-3-2-10(7)8/h7-8H,5-6,9H2,1-4H3;4-5,12H,2-3,6H2,1H3
InChIKeyGKRZKRWTUONYJI-UHFFFAOYSA-N
XLogP6.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane
CID 159991437
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 162225428
tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
CID 161430493
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174453
tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681356
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 163584964) is 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cc(Br)cc2c1CCN(C(=O)OC(C)(C)C)C2.Cc1cc(Br)cc2c1CCNC2.
What is the InChIKey of 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GKRZKRWTUONYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2.C10H12BrN/c1-10-7-12(16)8-11-9-17(6-5-13(10)11)14(18)19-15(2,3)4;1-7-4-9(11)5-8-6-12-3-2-10(7)8/h7-8H,5-6,9H2,1-4H3;4-5,12H,2-3,6H2,1H3.
What are the key properties of 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 552.35 g/mol, XLogP of 6.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 163584964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).