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

C28H31N5O2 — CID 149088462

IUPAC2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
SMILESCC(C)N1CCC(Oc2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1
InChIInChI=1S/C28H31N5O2/c1-19(2)33-10-7-25(8-11-33)35-28-14-21(6-9-30-28)27(34)15-24-13-23-12-20(4-5-22(23)16-31-24)26-17-29-18-32(26)3/h4-6,9,12-14,16-19,25H,7-8,10-11,15H2,1-3H3
InChIKeyQRSGOSDLYZQUBB-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.71
Rot. Bonds7

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

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone (PubChem CID 149088462) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
PubChem CID149088462
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
SMILESCC(C)N1CCC(Oc2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1
InChIInChI=1S/C28H31N5O2/c1-19(2)33-10-7-25(8-11-33)35-28-14-21(6-9-30-28)27(34)15-24-13-23-12-20(4-5-22(23)16-31-24)26-17-29-18-32(26)3/h4-6,9,12-14,16-19,25H,7-8,10-11,15H2,1-3H3
InChIKeyQRSGOSDLYZQUBB-UHFFFAOYSA-N
XLogP4.71
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147352426
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 149080045
1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158419194
2-[3-(3-methylimidazol-4-yl)-1,7-naphthyridin-6-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 148866426
1-(2-cyclobutyloxy-4-pyridinyl)-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
CID 160981198
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone
CID 159225443
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147308909
1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one
CID 153087123
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147499444
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
CID 147155826
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 160675350

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone (CID 149088462) is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone is CC(C)N1CCC(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-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The InChIKey is QRSGOSDLYZQUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19(2)33-10-7-25(8-11-33)35-28-14-21(6-9-30-28)27(34)15-24-13-23-12-20(4-5-22(23)16-31-24)26-17-29-18-32(26)3/h4-6,9,12-14,16-19,25H,7-8,10-11,15H2,1-3H3.
What are the key properties of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone has a molecular weight of 469.59 g/mol, XLogP of 4.71, 7 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-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone is sourced from PubChem (CID 149088462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).