2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one

C21H24N4O2 — CID 142398210

IUPAC2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C2=CCCC=C2)CC1
InChIInChI=1S/C21H24N4O2/c26-20(25-14-12-24(13-15-25)16-6-2-1-3-7-16)11-10-19-22-18-9-5-4-8-17(18)21(27)23-19/h2,4-9H,1,3,10-15H2,(H,22,23,27)
InChIKeyAKRYHXWNOLKNNE-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.23
Rot. Bonds4

About 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one

2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 142398210) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
PubChem CID142398210
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C2=CCCC=C2)CC1
InChIInChI=1S/C21H24N4O2/c26-20(25-14-12-24(13-15-25)16-6-2-1-3-7-16)11-10-19-22-18-9-5-4-8-17(18)21(27)23-19/h2,4-9H,1,3,10-15H2,(H,22,23,27)
InChIKeyAKRYHXWNOLKNNE-UHFFFAOYSA-N
XLogP2.23
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289698
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900
2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289756
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
2-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 137309600
2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one
CID 135718354
1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride
CID 161439693
(2-oxo-2-piperidin-1-ylethyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135464919
2-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]-3H-quinazolin-4-one
CID 135922620
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 135659956

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one (CID 142398210) is 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one is O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C2=CCCC=C2)CC1.
What is the InChIKey of 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The InChIKey is AKRYHXWNOLKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-20(25-14-12-24(13-15-25)16-6-2-1-3-7-16)11-10-19-22-18-9-5-4-8-17(18)21(27)23-19/h2,4-9H,1,3,10-15H2,(H,22,23,27).
What are the key properties of 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 364.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 142398210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).