1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C23H22N6O — CID 153026027

IUPAC1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N)C5)c4)cc3c2)cn1
InChIInChI=1S/C23H22N6O/c1-28-12-19(11-27-28)15-2-3-17-10-26-21(7-18(17)6-15)9-22(30)16-4-5-25-23(8-16)29-13-20(24)14-29/h2-8,10-12,20H,9,13-14,24H2,1H3
InChIKeyVCWLGWNVOZADLP-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 153026027) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID153026027
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N)C5)c4)cc3c2)cn1
InChIInChI=1S/C23H22N6O/c1-28-12-19(11-27-28)15-2-3-17-10-26-21(7-18(17)6-15)9-22(30)16-4-5-25-23(8-16)29-13-20(24)14-29/h2-8,10-12,20H,9,13-14,24H2,1H3
InChIKeyVCWLGWNVOZADLP-UHFFFAOYSA-N
XLogP2.60
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 153026027) is 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N)C5)c4)cc3c2)cn1.
What is the InChIKey of 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is VCWLGWNVOZADLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-28-12-19(11-27-28)15-2-3-17-10-26-21(7-18(17)6-15)9-22(30)16-4-5-25-23(8-16)29-13-20(24)14-29/h2-8,10-12,20H,9,13-14,24H2,1H3.
What are the key properties of 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 398.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 153026027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).