1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C25H24N6O — CID 147908680

IUPAC1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC6CC5CN6)c4)cc3c2)cn1
InChIInChI=1S/C25H24N6O/c1-30-14-20(12-29-30)16-2-3-18-11-27-21(7-19(18)6-16)10-24(32)17-4-5-26-25(8-17)31-15-22-9-23(31)13-28-22/h2-8,11-12,14,22-23,28H,9-10,13,15H2,1H3
InChIKeyIFRNYWXDKBNMSK-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.01
Rot. Bonds5

About 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 147908680) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID147908680
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC6CC5CN6)c4)cc3c2)cn1
InChIInChI=1S/C25H24N6O/c1-30-14-20(12-29-30)16-2-3-18-11-27-21(7-19(18)6-16)10-24(32)17-4-5-26-25(8-17)31-15-22-9-23(31)13-28-22/h2-8,11-12,14,22-23,28H,9-10,13,15H2,1H3
InChIKeyIFRNYWXDKBNMSK-UHFFFAOYSA-N
XLogP3.01
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 147908680) is 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC6CC5CN6)c4)cc3c2)cn1.
What is the InChIKey of 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is IFRNYWXDKBNMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-30-14-20(12-29-30)16-2-3-18-11-27-21(7-19(18)6-16)10-24(32)17-4-5-26-25(8-17)31-15-22-9-23(31)13-28-22/h2-8,11-12,14,22-23,28H,9-10,13,15H2,1H3.
What are the key properties of 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 424.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147908680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).