6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline

C20H22BrN — CID 175754706

IUPAC6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline
SMILES[2H]C1=NC([2H])(C(C)(C)C)Cc2cc(-c3cccc(Br)c3C)ccc21
InChIInChI=1S/C20H22BrN/c1-13-17(6-5-7-18(13)21)14-8-9-15-12-22-19(20(2,3)4)11-16(15)10-14/h5-10,12,19H,11H2,1-4H3/i12D,19D
InChIKeyMTDRMMZFKGITSB-MPIARWQSSA-N
MW358.32 g/mol
LogP5.81
Rot. Bonds1

About 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline

6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline (PubChem CID 175754706) has the molecular formula C20H22BrN and a molecular weight of 358.32 g/mol. Its IUPAC name is 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline.

Molecular Properties

Compound Name6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline
PubChem CID175754706
Molecular FormulaC20H22BrN
Molecular Weight358.32 g/mol
Exact Mass357.11
IUPAC Name6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline
SMILES[2H]C1=NC([2H])(C(C)(C)C)Cc2cc(-c3cccc(Br)c3C)ccc21
InChIInChI=1S/C20H22BrN/c1-13-17(6-5-7-18(13)21)14-8-9-15-12-22-19(20(2,3)4)11-16(15)10-14/h5-10,12,19H,11H2,1-4H3/i12D,19D
InChIKeyMTDRMMZFKGITSB-MPIARWQSSA-N
XLogP5.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline?
The IUPAC name of 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline (CID 175754706) is 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline.
What is the SMILES notation for 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline?
The canonical SMILES for 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline is [2H]C1=NC([2H])(C(C)(C)C)Cc2cc(-c3cccc(Br)c3C)ccc21.
What is the InChIKey of 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline?
The InChIKey is MTDRMMZFKGITSB-MPIARWQSSA-N. The full InChI is InChI=1S/C20H22BrN/c1-13-17(6-5-7-18(13)21)14-8-9-15-12-22-19(20(2,3)4)11-16(15)10-14/h5-10,12,19H,11H2,1-4H3/i12D,19D.
What are the key properties of 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline?
6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline has a molecular weight of 358.32 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline is sourced from PubChem (CID 175754706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).