1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one

C22H24N4O — CID 153087123

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one
SMILESCn1cncc1-c1ccc2cnc(CC(=O)CN3C4CCC3CC4)cc2c1
InChIInChI=1S/C22H24N4O/c1-25-14-23-12-22(25)15-2-3-16-11-24-18(9-17(16)8-15)10-21(27)13-26-19-4-5-20(26)7-6-19/h2-3,8-9,11-12,14,19-20H,4-7,10,13H2,1H3
InChIKeyVOKRDXBHCMXHFQ-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.37
Rot. Bonds5

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one (PubChem CID 153087123) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one
PubChem CID153087123
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one
SMILESCn1cncc1-c1ccc2cnc(CC(=O)CN3C4CCC3CC4)cc2c1
InChIInChI=1S/C22H24N4O/c1-25-14-23-12-22(25)15-2-3-16-11-24-18(9-17(16)8-15)10-21(27)13-26-19-4-5-20(26)7-6-19/h2-3,8-9,11-12,14,19-20H,4-7,10,13H2,1H3
InChIKeyVOKRDXBHCMXHFQ-UHFFFAOYSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylmorpholin-4-yl]propan-2-one
CID 147038523
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147308909
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157134391
1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147204772
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 149080045
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 149088462
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
CID 147155826
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
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147352426
2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687835
1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one
CID 158647808

Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one (CID 153087123) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one is Cn1cncc1-c1ccc2cnc(CC(=O)CN3C4CCC3CC4)cc2c1.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one?
The InChIKey is VOKRDXBHCMXHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-25-14-23-12-22(25)15-2-3-16-11-24-18(9-17(16)8-15)10-21(27)13-26-19-4-5-20(26)7-6-19/h2-3,8-9,11-12,14,19-20H,4-7,10,13H2,1H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one has a molecular weight of 360.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one is sourced from PubChem (CID 153087123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).