3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one

C18H22N4O4S — CID 72926465

IUPAC3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)Cn1cnc3ccccc3c1=O)C2
InChIInChI=1S/C18H22N4O4S/c1-27(25,26)21-8-13-6-7-14(10-21)22(9-13)17(23)11-20-12-19-16-5-3-2-4-15(16)18(20)24/h2-5,12-14H,6-11H2,1H3/t13-,14+/m0/s1
InChIKeyZKVHSTUFUMUDDY-UONOGXRCSA-N
MW390.47 g/mol
LogP0.28
Rot. Bonds3

About 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one

3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 72926465) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID72926465
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)Cn1cnc3ccccc3c1=O)C2
InChIInChI=1S/C18H22N4O4S/c1-27(25,26)21-8-13-6-7-14(10-21)22(9-13)17(23)11-20-12-19-16-5-3-2-4-15(16)18(20)24/h2-5,12-14H,6-11H2,1H3/t13-,14+/m0/s1
InChIKeyZKVHSTUFUMUDDY-UONOGXRCSA-N
XLogP0.28
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-(4-cyclopropyl-2-methylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 157013903
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
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
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-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
CID 129373882
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
2-imidazo[1,2-a]pyridin-3-yl-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70783191
3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129289
(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979644
3-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 134012425
3-[2-oxo-2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]quinazolin-4-one
CID 122329221

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one (CID 72926465) is 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)Cn1cnc3ccccc3c1=O)C2.
What is the InChIKey of 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is ZKVHSTUFUMUDDY-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-27(25,26)21-8-13-6-7-14(10-21)22(9-13)17(23)11-20-12-19-16-5-3-2-4-15(16)18(20)24/h2-5,12-14H,6-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one?
3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 390.47 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 72926465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).