5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

C14H18N4O — CID 107054750

IUPAC5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cccc2c1CCNC2Cc1cn(C)nn1
InChIInChI=1S/C14H18N4O/c1-18-9-10(16-17-18)8-13-11-4-3-5-14(19-2)12(11)6-7-15-13/h3-5,9,13,15H,6-8H2,1-2H3
InChIKeyMAINYWMIDYUIBN-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.25
Rot. Bonds3

About 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 107054750) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID107054750
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cccc2c1CCNC2Cc1cn(C)nn1
InChIInChI=1S/C14H18N4O/c1-18-9-10(16-17-18)8-13-11-4-3-5-14(19-2)12(11)6-7-15-13/h3-5,9,13,15H,6-8H2,1-2H3
InChIKeyMAINYWMIDYUIBN-UHFFFAOYSA-N
XLogP1.25
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-5-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106777920
5-methoxy-1-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline
CID 106781714
5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline
CID 106779765
1-[(2,3-dimethoxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141227278
1-(difluoromethyl)-5-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 84723493
4-(2-methoxyphenyl)-1-[2-(1-methyltriazol-4-yl)ethyl]azepane
CID 138056244
N-ethyl-5-[(1-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 107041494
1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol
CID 12737280
7-methoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinoline
CID 83887769
N-methyl-2-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 107044649
6,7-dimethoxy-1-[(2-methyltetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 107054789
1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 62757557

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 107054750) is 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is COc1cccc2c1CCNC2Cc1cn(C)nn1.
What is the InChIKey of 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is MAINYWMIDYUIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-18-9-10(16-17-18)8-13-11-4-3-5-14(19-2)12(11)6-7-15-13/h3-5,9,13,15H,6-8H2,1-2H3.
What are the key properties of 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 258.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 107054750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).