2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone

C26H26N4O2 — CID 147095405

IUPAC2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC5CCNCC5)cc4)cc3c2)cn1
InChIInChI=1S/C26H26N4O2/c1-30-17-22(16-29-30)19-2-3-20-15-28-23(13-21(20)12-19)14-26(31)18-4-6-24(7-5-18)32-25-8-10-27-11-9-25/h2-7,12-13,15-17,25,27H,8-11,14H2,1H3
InChIKeyBJPYWXXQPUJOSB-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.19
Rot. Bonds6

About 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone (PubChem CID 147095405) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone
PubChem CID147095405
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC5CCNCC5)cc4)cc3c2)cn1
InChIInChI=1S/C26H26N4O2/c1-30-17-22(16-29-30)19-2-3-20-15-28-23(13-21(20)12-19)14-26(31)18-4-6-24(7-5-18)32-25-8-10-27-11-9-25/h2-7,12-13,15-17,25,27H,8-11,14H2,1H3
InChIKeyBJPYWXXQPUJOSB-UHFFFAOYSA-N
XLogP4.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)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 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone?
The IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone (CID 147095405) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone.
What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone?
The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC5CCNCC5)cc4)cc3c2)cn1.
What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone?
The InChIKey is BJPYWXXQPUJOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-30-17-22(16-29-30)19-2-3-20-15-28-23(13-21(20)12-19)14-26(31)18-4-6-24(7-5-18)32-25-8-10-27-11-9-25/h2-7,12-13,15-17,25,27H,8-11,14H2,1H3.
What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone?
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone has a molecular weight of 426.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone is sourced from PubChem (CID 147095405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).