1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone

C23H28N4O2 — CID 147308909

IUPAC1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCOCCN1CCC(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)CC1
InChIInChI=1S/C23H28N4O2/c1-26-16-24-15-22(26)18-3-4-19-14-25-21(12-20(19)11-18)13-23(28)17-5-7-27(8-6-17)9-10-29-2/h3-4,11-12,14-17H,5-10,13H2,1-2H3
InChIKeyCXOILPXTMCEJFD-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.11
Rot. Bonds7

About 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone

1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 147308909) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID147308909
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCOCCN1CCC(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)CC1
InChIInChI=1S/C23H28N4O2/c1-26-16-24-15-22(26)18-3-4-19-14-25-21(12-20(19)11-18)13-23(28)17-5-7-27(8-6-17)9-10-29-2/h3-4,11-12,14-17H,5-10,13H2,1-2H3
InChIKeyCXOILPXTMCEJFD-UHFFFAOYSA-N
XLogP3.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (CID 147308909) is 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is COCCN1CCC(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)CC1.
What is the InChIKey of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is CXOILPXTMCEJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-26-16-24-15-22(26)18-3-4-19-14-25-21(12-20(19)11-18)13-23(28)17-5-7-27(8-6-17)9-10-29-2/h3-4,11-12,14-17H,5-10,13H2,1-2H3.
What are the key properties of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 392.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147308909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).