5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one

C22H25ClN3O2+ — CID 4061722

IUPAC5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one
SMILESCOc1ccc(Cl)c2c(=O)c(C[NH+]3CCN(c4ccccc4)CC3)c(C)[nH]c12
InChIInChI=1S/C22H24ClN3O2/c1-15-17(22(27)20-18(23)8-9-19(28-2)21(20)24-15)14-25-10-12-26(13-11-25)16-6-4-3-5-7-16/h3-9H,10-14H2,1-2H3,(H,24,27)/p+1
InChIKeyFGLMKWNRKPJXFE-UHFFFAOYSA-O
MW398.91 g/mol
LogP2.40
Rot. Bonds4

About 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one

5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one (PubChem CID 4061722) has the molecular formula C22H25ClN3O2+ and a molecular weight of 398.91 g/mol. Its IUPAC name is 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one
PubChem CID4061722
Molecular FormulaC22H25ClN3O2+
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC Name5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one
SMILESCOc1ccc(Cl)c2c(=O)c(C[NH+]3CCN(c4ccccc4)CC3)c(C)[nH]c12
InChIInChI=1S/C22H24ClN3O2/c1-15-17(22(27)20-18(23)8-9-19(28-2)21(20)24-15)14-25-10-12-26(13-11-25)16-6-4-3-5-7-16/h3-9H,10-14H2,1-2H3,(H,24,27)/p+1
InChIKeyFGLMKWNRKPJXFE-UHFFFAOYSA-O
XLogP2.40
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one with MolForge

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Related Compounds

(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-bis(2-methylpropyl)azanium
CID 4531560
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6943088
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-phenylpiperazin-1-ium
CID 7440782
2-(5-chloro-2,8-dimethyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 82246809
1-[2-(2-methoxyphenoxy)ethyl]-4-phenylpiperazin-1-ium
CID 4541365
1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6936837
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7441236
1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7101671
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
6,8-dimethoxy-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
CID 3340738

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one?
The IUPAC name of 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one (CID 4061722) is 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one.
What is the SMILES notation for 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one?
The canonical SMILES for 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one is COc1ccc(Cl)c2c(=O)c(C[NH+]3CCN(c4ccccc4)CC3)c(C)[nH]c12.
What is the InChIKey of 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one?
The InChIKey is FGLMKWNRKPJXFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24ClN3O2/c1-15-17(22(27)20-18(23)8-9-19(28-2)21(20)24-15)14-25-10-12-26(13-11-25)16-6-4-3-5-7-16/h3-9H,10-14H2,1-2H3,(H,24,27)/p+1.
What are the key properties of 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one?
5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one has a molecular weight of 398.91 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one is sourced from PubChem (CID 4061722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).