2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone

C26H27N5O2 — CID 147314430

IUPAC2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
SMILESCN1CCC(Oc2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1
InChIInChI=1S/C26H27N5O2/c1-30-9-6-23(7-10-30)33-26-13-19(5-8-28-26)25(32)14-22-12-21-11-18(3-4-20(21)15-29-22)24-16-27-17-31(24)2/h3-5,8,11-13,15-17,23H,6-7,9-10,14H2,1-2H3
InChIKeyCYOXOXRTUKOLJA-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.93
Rot. Bonds6

About 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone (PubChem CID 147314430) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
PubChem CID147314430
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
SMILESCN1CCC(Oc2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1
InChIInChI=1S/C26H27N5O2/c1-30-9-6-23(7-10-30)33-26-13-19(5-8-28-26)25(32)14-22-12-21-11-18(3-4-20(21)15-29-22)24-16-27-17-31(24)2/h3-5,8,11-13,15-17,23H,6-7,9-10,14H2,1-2H3
InChIKeyCYOXOXRTUKOLJA-UHFFFAOYSA-N
XLogP3.93
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone with MolForge

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Related Compounds

5-[(4-Methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
CID 127028416
US10100057, Example 144
CID 122506587
N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-propan-2-yloxybenzamide
CID 132056523
1-[4-[(8-Oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)oxy]butyl]imidazole-4,5-dicarbonitrile
CID 168276491
12-[5-(2-Nitroimidazol-1-yl)pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168276895
12-[4-(4-Methylimidazol-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168286475
12-[3-(4-Bromoimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168289900
1-[5-[(8-Oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)oxy]pentyl]imidazole-4,5-dicarbonitrile
CID 168290843
12-[4-(4-Bromoimidazol-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168292069
12-[3-(4-Methylimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168292130
2-butoxy-N-[3-(4-methylimidazol-1-yl)phenyl]quinoline-4-carboxamide
CID 177380071
N-(3-(2-methyl-imidazo[1,2-a] pyridin-3-yl) benzyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363507

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone (CID 147314430) is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone is CN1CCC(Oc2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1.
What is the InChIKey of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The InChIKey is CYOXOXRTUKOLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-30-9-6-23(7-10-30)33-26-13-19(5-8-28-26)25(32)14-22-12-21-11-18(3-4-20(21)15-29-22)24-16-27-17-31(24)2/h3-5,8,11-13,15-17,23H,6-7,9-10,14H2,1-2H3.
What are the key properties of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone has a molecular weight of 441.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone is sourced from PubChem (CID 147314430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).