6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one

C24H28ClN3O — CID 143175381

IUPAC6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCCc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(CC)C1
InChIInChI=1S/C24H28ClN3O/c1-3-23-26-22-12-9-19(18-7-10-20(25)11-8-18)14-21(22)24(29)28(23)16-17-6-5-13-27(4-2)15-17/h7-12,14,17H,3-6,13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyFPUWRRYFFHWCDE-KRWDZBQOSA-N
MW409.96 g/mol
LogP5.01
Rot. Bonds5

About 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one

6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 143175381) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID143175381
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCCc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(CC)C1
InChIInChI=1S/C24H28ClN3O/c1-3-23-26-22-12-9-19(18-7-10-20(25)11-8-18)14-21(22)24(29)28(23)16-17-6-5-13-27(4-2)15-17/h7-12,14,17H,3-6,13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyFPUWRRYFFHWCDE-KRWDZBQOSA-N
XLogP5.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one
CID 143175374
6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
CID 143174834
2-ethyl-6-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175024
2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one
CID 143175235
3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one
CID 143175091
5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 91076855
6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 23631195
6-(4-aminophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175273
2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one
CID 143174829
3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one
CID 143175272
3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
CID 143175175
3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 143175243

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one (CID 143175381) is 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one is CCc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(CC)C1.
What is the InChIKey of 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is FPUWRRYFFHWCDE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-3-23-26-22-12-9-19(18-7-10-20(25)11-8-18)14-21(22)24(29)28(23)16-17-6-5-13-27(4-2)15-17/h7-12,14,17H,3-6,13,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one?
6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 409.96 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 143175381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).