1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione

C17H22N4O3 — CID 124589712

IUPAC1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
SMILESC[C@H]1CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C[C@H](C)N1
InChIInChI=1S/C17H22N4O3/c1-11-9-20(10-12(2)18-11)15(22)7-8-21-14-6-4-3-5-13(14)16(23)19-17(21)24/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,23,24)/t11-,12-/m0/s1
InChIKeyCLKXVYZVFIOJCF-RYUDHWBXSA-N
MW330.39 g/mol
LogP0.29
Rot. Bonds3

About 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione

1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione (PubChem CID 124589712) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
PubChem CID124589712
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
SMILESC[C@H]1CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C[C@H](C)N1
InChIInChI=1S/C17H22N4O3/c1-11-9-20(10-12(2)18-11)15(22)7-8-21-14-6-4-3-5-13(14)16(23)19-17(21)24/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,23,24)/t11-,12-/m0/s1
InChIKeyCLKXVYZVFIOJCF-RYUDHWBXSA-N
XLogP0.29
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione 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

1-[3-[(3S,5R)-3-fluoro-5-hydroxypiperidin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 167763098
1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione
CID 136539345
1-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]quinazoline-2,4-dione
CID 31952799
1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256924
1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 51274736
1-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]quinazoline-2,4-dione
CID 24545134
1-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]quinazoline-2,4-dione
CID 41310154
1-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 119623359
1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 25392952
1-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 25398527
2-[4-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 166196801
N-cyclopropyl-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 25392282

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione?
The IUPAC name of 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione (CID 124589712) is 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione is C[C@H]1CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C[C@H](C)N1.
What is the InChIKey of 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione?
The InChIKey is CLKXVYZVFIOJCF-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-9-20(10-12(2)18-11)15(22)7-8-21-14-6-4-3-5-13(14)16(23)19-17(21)24/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,23,24)/t11-,12-/m0/s1.
What are the key properties of 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione?
1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione is sourced from PubChem (CID 124589712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).