3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one

C22H30N4O3 — CID 126898597

IUPAC3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one
SMILESCC1CCC(C(=O)N2CCN(c3ccc4c(=O)n(CCO)cnc4c3)CC2)CC1
InChIInChI=1S/C22H30N4O3/c1-16-2-4-17(5-3-16)21(28)25-10-8-24(9-11-25)18-6-7-19-20(14-18)23-15-26(12-13-27)22(19)29/h6-7,14-17,27H,2-5,8-13H2,1H3
InChIKeyAGFMWLLYWAWXOT-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.86
Rot. Bonds4

About 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one

3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898597) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898597
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one
SMILESCC1CCC(C(=O)N2CCN(c3ccc4c(=O)n(CCO)cnc4c3)CC2)CC1
InChIInChI=1S/C22H30N4O3/c1-16-2-4-17(5-3-16)21(28)25-10-8-24(9-11-25)18-6-7-19-20(14-18)23-15-26(12-13-27)22(19)29/h6-7,14-17,27H,2-5,8-13H2,1H3
InChIKeyAGFMWLLYWAWXOT-UHFFFAOYSA-N
XLogP1.86
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898540
3-(2-hydroxyethyl)-7-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126898605
3-(2-hydroxyethyl)-7-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]quinazolin-4-one
CID 126898638
3-(2-methoxyethyl)-7-[4-(2-oxopiperidine-4-carbonyl)piperazin-1-yl]quinazolin-4-one
CID 126899009
3-(2-hydroxyethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-one
CID 126898623
3-(2-hydroxyethyl)-7-[4-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]piperazin-1-yl]quinazolin-4-one
CID 126898584
3-(2-hydroxyethyl)-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-one
CID 126898641
3-(2-hydroxyethyl)-7-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898635
3-(2-hydroxyethyl)-7-[4-[2-(3-methylimidazol-4-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898790
7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898525
4-[3-(2-hydroxyethyl)-4-oxoquinazolin-7-yl]-N-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 126898602
3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898859

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one (CID 126898597) is 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one is CC1CCC(C(=O)N2CCN(c3ccc4c(=O)n(CCO)cnc4c3)CC2)CC1.
What is the InChIKey of 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is AGFMWLLYWAWXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16-2-4-17(5-3-16)21(28)25-10-8-24(9-11-25)18-6-7-19-20(14-18)23-15-26(12-13-27)22(19)29/h6-7,14-17,27H,2-5,8-13H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one?
3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 398.51 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).