3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one

C22H22N4O4 — CID 42425075

IUPAC3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCOc1cccc(N2C(=O)CN(C(=O)Cn3cnc4ccccc4c3=O)C[C@@H]2C)c1
InChIInChI=1S/C22H22N4O4/c1-15-11-24(13-21(28)26(15)16-6-5-7-17(10-16)30-2)20(27)12-25-14-23-19-9-4-3-8-18(19)22(25)29/h3-10,14-15H,11-13H2,1-2H3/t15-/m0/s1
InChIKeyLHKYZOMYYMXTAO-HNNXBMFYSA-N
MW406.44 g/mol
LogP1.67
Rot. Bonds4

About 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one

3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 42425075) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID42425075
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCOc1cccc(N2C(=O)CN(C(=O)Cn3cnc4ccccc4c3=O)C[C@@H]2C)c1
InChIInChI=1S/C22H22N4O4/c1-15-11-24(13-21(28)26(15)16-6-5-7-17(10-16)30-2)20(27)12-25-14-23-19-9-4-3-8-18(19)22(25)29/h3-10,14-15H,11-13H2,1-2H3/t15-/m0/s1
InChIKeyLHKYZOMYYMXTAO-HNNXBMFYSA-N
XLogP1.67
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one with MolForge

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Related Compounds

1-(3-methoxyphenyl)-5-oxo-N-[2-(4-oxoquinazolin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 52996715
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]quinazolin-4-one
CID 110885190
3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 38599623
(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
CID 26325845
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
(6S)-1-(3-methoxyphenyl)-6-methyl-4-(oxane-4-carbonyl)piperazin-2-one
CID 42371325
1-(3-methoxyphenyl)-6-methyl-4-(oxane-4-carbonyl)piperazin-2-one
CID 45199411
3-[2-(4-cyclopropyl-2-methylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 157013903
1-(3-methoxyphenyl)-5-oxo-N-(4-oxoquinazolin-3-yl)pyrrolidine-3-carboxamide
CID 42884782
3-[2-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 100756593
(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979644

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one (CID 42425075) is 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one is COc1cccc(N2C(=O)CN(C(=O)Cn3cnc4ccccc4c3=O)C[C@@H]2C)c1.
What is the InChIKey of 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is LHKYZOMYYMXTAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15-11-24(13-21(28)26(15)16-6-5-7-17(10-16)30-2)20(27)12-25-14-23-19-9-4-3-8-18(19)22(25)29/h3-10,14-15H,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 406.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 42425075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).