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

C26H26N6O — CID 149374733

IUPAC1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CC2CC1CN2c1cc(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)ccn1
InChIInChI=1S/C26H26N6O/c1-30-15-24-11-23(30)16-32(24)26-9-18(5-6-27-26)25(33)10-22-8-20-7-17(3-4-19(20)12-28-22)21-13-29-31(2)14-21/h3-9,12-14,23-24H,10-11,15-16H2,1-2H3
InChIKeyYKMWIPJUEBGJDB-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.35
Rot. Bonds5

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

1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 149374733) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[2-(5-methyl-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID149374733
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CC2CC1CN2c1cc(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)ccn1
InChIInChI=1S/C26H26N6O/c1-30-15-24-11-23(30)16-32(24)26-9-18(5-6-27-26)25(33)10-22-8-20-7-17(3-4-19(20)12-28-22)21-13-29-31(2)14-21/h3-9,12-14,23-24H,10-11,15-16H2,1-2H3
InChIKeyYKMWIPJUEBGJDB-UHFFFAOYSA-N
XLogP3.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 149374733) is 1-[2-(5-methyl-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-(5-methyl-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is CN1CC2CC1CN2c1cc(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)ccn1.
What is the InChIKey of 1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is YKMWIPJUEBGJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-30-15-24-11-23(30)16-32(24)26-9-18(5-6-27-26)25(33)10-22-8-20-7-17(3-4-19(20)12-28-22)21-13-29-31(2)14-21/h3-9,12-14,23-24H,10-11,15-16H2,1-2H3.
What are the key properties of 1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[2-(5-methyl-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 438.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-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 149374733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).