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

C24H27N3O4 — CID 135126775

IUPACmethyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C24H27N3O4/c1-30-19-6-3-17(4-7-19)15-26-9-11-27(12-10-26)16-18-5-8-20-22(13-18)25-14-21(23(20)28)24(29)31-2/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,25,28)
InChIKeySYWZTQLOMJUZFL-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.64
Rot. Bonds6

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

methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 135126775) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID135126775
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C24H27N3O4/c1-30-19-6-3-17(4-7-19)15-26-9-11-27(12-10-26)16-18-5-8-20-22(13-18)25-14-21(23(20)28)24(29)31-2/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,25,28)
InChIKeySYWZTQLOMJUZFL-UHFFFAOYSA-N
XLogP2.64
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Nequinate
CID 26383
1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 1476756
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
methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
CID 135127193
methyl 4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877893
methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate
CID 140877936
ethyl 7-methoxy-2-(m-tolyl)-4-oxo-1H-quinoline-3-carboxylate
CID 46884041
ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71453506
ethyl 7-methoxy-4-oxo-2-(3-vinylphenyl)-1H-quinoline-3-carboxylate
CID 71458871
ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
CID 73350929
1-Ethyl-6-fluoro-7-[4-[2-(4-methoxyphenyl)-2-oxo-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
CID 474729

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate (CID 135126775) is methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O.
What is the InChIKey of methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is SYWZTQLOMJUZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-30-19-6-3-17(4-7-19)15-26-9-11-27(12-10-26)16-18-5-8-20-22(13-18)25-14-21(23(20)28)24(29)31-2/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,25,28).
What are the key properties of methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.64, 6 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)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135126775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).