8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one

C22H22ClN3O3 — CID 22580413

IUPAC8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESCOc1cccc(C(=O)N2CCN(Cc3cc(=O)c4cccc(Cl)c4[nH]3)CC2)c1
InChIInChI=1S/C22H22ClN3O3/c1-29-17-5-2-4-15(12-17)22(28)26-10-8-25(9-11-26)14-16-13-20(27)18-6-3-7-19(23)21(18)24-16/h2-7,12-13H,8-11,14H2,1H3,(H,24,27)
InChIKeyUDYIEFPLGLAUFW-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.15
Rot. Bonds4

About 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one

8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 22580413) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
PubChem CID22580413
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESCOc1cccc(C(=O)N2CCN(Cc3cc(=O)c4cccc(Cl)c4[nH]3)CC2)c1
InChIInChI=1S/C22H22ClN3O3/c1-29-17-5-2-4-15(12-17)22(28)26-10-8-25(9-11-26)14-16-13-20(27)18-6-3-7-19(23)21(18)24-16/h2-7,12-13H,8-11,14H2,1H3,(H,24,27)
InChIKeyUDYIEFPLGLAUFW-UHFFFAOYSA-N
XLogP3.15
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 22580394
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 33323201
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 997989
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933396
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
3-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980904
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 8624049
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26870111
2-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 22580384

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one (CID 22580413) is 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one is COc1cccc(C(=O)N2CCN(Cc3cc(=O)c4cccc(Cl)c4[nH]3)CC2)c1.
What is the InChIKey of 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is UDYIEFPLGLAUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-29-17-5-2-4-15(12-17)22(28)26-10-8-25(9-11-26)14-16-13-20(27)18-6-3-7-19(23)21(18)24-16/h2-7,12-13H,8-11,14H2,1H3,(H,24,27).
What are the key properties of 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 411.89 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 22580413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).