methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate

C22H23N3O4 — CID 134603744

IUPACmethyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-28-17-6-3-15(4-7-17)24-9-11-25(12-10-24)16-5-8-18-20(13-16)23-14-19(21(18)26)22(27)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyRVLMMAYZJGIDMK-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.65
Rot. Bonds4

About methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate

methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 134603744) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID134603744
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-28-17-6-3-15(4-7-17)24-9-11-25(12-10-24)16-5-8-18-20(13-16)23-14-19(21(18)26)22(27)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyRVLMMAYZJGIDMK-UHFFFAOYSA-N
XLogP2.65
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

Nemonoxacin
CID 11993740
1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 1476756
Ethyl 6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 228284
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 135126777
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126780
4-Hydroxy-6-methoxyquinoline-3-carboxylic acid
CID 255289
1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 4872633
6-Fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 463719
1-Ethyl-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 464029
1-Ethyl-8-difluoromethoxy-6-fluoro-1,4-didehydro-7-(4-(2-methoxyphenyl)-1-piperazinyl)-4-oxoquinoline-3-carboxylic acid
CID 469668
1-Ethyl-6-fluoro-7-[4-[2-(4-methoxyphenyl)-2-oxo-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
CID 474729
1-Cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
CID 475915

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate (CID 134603744) is methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(N3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O.
What is the InChIKey of methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is RVLMMAYZJGIDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-17-6-3-15(4-7-17)24-9-11-25(12-10-24)16-5-8-18-20(13-16)23-14-19(21(18)26)22(27)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,26).
What are the key properties of methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 134603744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).