3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one

C23H26N6O3 — CID 166384901

IUPAC3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one
SMILESCc1cnn(C)c1CC(=O)N1CC2CCC1CN2C(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C23H26N6O3/c1-15-10-25-26(2)20(15)9-21(30)28-11-17-8-7-16(28)12-29(17)22(31)13-27-14-24-19-6-4-3-5-18(19)23(27)32/h3-6,10,14,16-17H,7-9,11-13H2,1-2H3
InChIKeyJHWCKTPYBUCRKF-UHFFFAOYSA-N
MW434.50 g/mol
LogP0.88
Rot. Bonds4

About 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one

3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 166384901) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID166384901
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one
SMILESCc1cnn(C)c1CC(=O)N1CC2CCC1CN2C(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C23H26N6O3/c1-15-10-25-26(2)20(15)9-21(30)28-11-17-8-7-16(28)12-29(17)22(31)13-27-14-24-19-6-4-3-5-18(19)23(27)32/h3-6,10,14,16-17H,7-9,11-13H2,1-2H3
InChIKeyJHWCKTPYBUCRKF-UHFFFAOYSA-N
XLogP0.88
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one with MolForge

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Related Compounds

3-[2-(4-cyclopropyl-2-methylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 157013903
3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
CID 72926465
3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one
CID 122272666
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[2-[3-(2-methylbenzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 121021849
3-[2-oxo-2-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethyl]quinazolin-4-one
CID 134161536
3-(3-methyl-2-oxobutyl)quinazolin-4-one
CID 78949362
3-[2-[4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxypiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 154583961
3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642405
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 47025787
N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 94080105

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one (CID 166384901) is 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one is Cc1cnn(C)c1CC(=O)N1CC2CCC1CN2C(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is JHWCKTPYBUCRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-15-10-25-26(2)20(15)9-21(30)28-11-17-8-7-16(28)12-29(17)22(31)13-27-14-24-19-6-4-3-5-18(19)23(27)32/h3-6,10,14,16-17H,7-9,11-13H2,1-2H3.
What are the key properties of 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one?
3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 434.50 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 166384901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).