1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

C26H26N4O2 — CID 158644367

IUPAC1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC5CCCCC5)cc4)cc3c2)nn1
InChIInChI=1S/C26H26N4O2/c1-30-17-25(28-29-30)19-7-8-20-16-27-22(14-21(20)13-19)15-26(31)18-9-11-24(12-10-18)32-23-5-3-2-4-6-23/h7-14,16-17,23H,2-6,15H2,1H3
InChIKeyKHHXLTLFYLEDQR-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.17
Rot. Bonds6

About 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 158644367) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID158644367
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC5CCCCC5)cc4)cc3c2)nn1
InChIInChI=1S/C26H26N4O2/c1-30-17-25(28-29-30)19-7-8-20-16-27-22(14-21(20)13-19)15-26(31)18-9-11-24(12-10-18)32-23-5-3-2-4-6-23/h7-14,16-17,23H,2-6,15H2,1H3
InChIKeyKHHXLTLFYLEDQR-UHFFFAOYSA-N
XLogP5.17
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (CID 158644367) is 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC5CCCCC5)cc4)cc3c2)nn1.
What is the InChIKey of 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is KHHXLTLFYLEDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-30-17-25(28-29-30)19-7-8-20-16-27-22(14-21(20)13-19)15-26(31)18-9-11-24(12-10-18)32-23-5-3-2-4-6-23/h7-14,16-17,23H,2-6,15H2,1H3.
What are the key properties of 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158644367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).