1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone

C26H29ClN2O2 — CID 158959899

IUPAC1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc4cnccc34)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C26H29ClN2O2/c1-25(2)14-17(15-26(3,4)29-25)12-22(30)18-8-9-24(21(27)13-18)31-23-7-5-6-19-16-28-11-10-20(19)23/h5-11,13,16-17,29H,12,14-15H2,1-4H3
InChIKeyJMMHCUFEULGWIN-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.81
Rot. Bonds5

About 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone

1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone (PubChem CID 158959899) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
PubChem CID158959899
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc4cnccc34)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C26H29ClN2O2/c1-25(2)14-17(15-26(3,4)29-25)12-22(30)18-8-9-24(21(27)13-18)31-23-7-5-6-19-16-28-11-10-20(19)23/h5-11,13,16-17,29H,12,14-15H2,1-4H3
InChIKeyJMMHCUFEULGWIN-UHFFFAOYSA-N
XLogP6.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?
The IUPAC name of 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone (CID 158959899) is 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone is CC1(C)CC(CC(=O)c2ccc(Oc3cccc4cnccc34)c(Cl)c2)CC(C)(C)N1.
What is the InChIKey of 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?
The InChIKey is JMMHCUFEULGWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-25(2)14-17(15-26(3,4)29-25)12-22(30)18-8-9-24(21(27)13-18)31-23-7-5-6-19-16-28-11-10-20(19)23/h5-11,13,16-17,29H,12,14-15H2,1-4H3.
What are the key properties of 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?
1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone has a molecular weight of 436.98 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone is sourced from PubChem (CID 158959899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).