1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline

C20H21N — CID 158566063

IUPAC1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
SMILES[2H]C([2H])([2H])C(C)c1ccc2c(-c3cc(C)cc(C)c3)nccc2c1
InChIInChI=1S/C20H21N/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18/h5-13H,1-4H3/i1D3
InChIKeyXYUORYRNDCCNPG-FIBGUPNXSA-N
MW278.41 g/mol
LogP5.64
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline

1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline (PubChem CID 158566063) has the molecular formula C20H21N and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
PubChem CID158566063
Molecular FormulaC20H21N
Molecular Weight278.41 g/mol
Exact Mass278.19
IUPAC Name1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
SMILES[2H]C([2H])([2H])C(C)c1ccc2c(-c3cc(C)cc(C)c3)nccc2c1
InChIInChI=1S/C20H21N/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18/h5-13H,1-4H3/i1D3
InChIKeyXYUORYRNDCCNPG-FIBGUPNXSA-N
XLogP5.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-propan-2-yl-1-(3-propan-2-ylphenyl)isoquinoline
CID 149405285
[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane
CID 155277503
6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 130343559
6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline
CID 153437049
1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline
CID 163592988
7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
CID 139546343
4-(3,5-dimethylphenyl)-7-propan-2-ylquinazoline
CID 138464518
6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline
CID 146431923
6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline
CID 170661018
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
CID 153463406
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
CID 167260716
4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
CID 159366512

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline?
The IUPAC name of 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline (CID 158566063) is 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline is [2H]C([2H])([2H])C(C)c1ccc2c(-c3cc(C)cc(C)c3)nccc2c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline?
The InChIKey is XYUORYRNDCCNPG-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H21N/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18/h5-13H,1-4H3/i1D3.
What are the key properties of 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline?
1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline has a molecular weight of 278.41 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline is sourced from PubChem (CID 158566063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).