1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

C24H23N5O — CID 147729876

IUPAC1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CCc2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccc2C1
InChIInChI=1S/C24H23N5O/c1-28-8-7-16-9-18(4-6-20(16)14-28)24(30)12-22-11-21-10-17(3-5-19(21)13-25-22)23-15-29(2)27-26-23/h3-6,9-11,13,15H,7-8,12,14H2,1-2H3
InChIKeyGYFBBAIMALFQHE-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.44
Rot. Bonds4

About 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 147729876) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID147729876
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CCc2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccc2C1
InChIInChI=1S/C24H23N5O/c1-28-8-7-16-9-18(4-6-20(16)14-28)24(30)12-22-11-21-10-17(3-5-19(21)13-25-22)23-15-29(2)27-26-23/h3-6,9-11,13,15H,7-8,12,14H2,1-2H3
InChIKeyGYFBBAIMALFQHE-UHFFFAOYSA-N
XLogP3.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (CID 147729876) is 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is CN1CCc2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccc2C1.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is GYFBBAIMALFQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-28-8-7-16-9-18(4-6-20(16)14-28)24(30)12-22-11-21-10-17(3-5-19(21)13-25-22)23-15-29(2)27-26-23/h3-6,9-11,13,15H,7-8,12,14H2,1-2H3.
What are the key properties of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147729876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).