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

C23H25N3O4 — CID 135126731

IUPACmethyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-29-18-6-3-16(4-7-18)15-25-9-11-26(12-10-25)17-5-8-19-21(13-17)24-14-20(22(19)27)23(28)30-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)
InChIKeyJPMSHCNRBRIECD-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.65
Rot. Bonds5

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

methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 135126731) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID135126731
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-29-18-6-3-16(4-7-18)15-25-9-11-26(12-10-25)17-5-8-19-21(13-17)24-14-20(22(19)27)23(28)30-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)
InChIKeyJPMSHCNRBRIECD-UHFFFAOYSA-N
XLogP2.65
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Nemonoxacin
CID 11993740
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-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877893
methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate
CID 140877936
1-Cyclopropyl-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 459884
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-Cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
CID 469667
1-Ethyl-8-difluoromethoxy-6-fluoro-1,4-didehydro-7-(4-(2-methoxyphenyl)-1-piperazinyl)-4-oxoquinoline-3-carboxylic acid
CID 469668

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate (CID 135126731) is methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(N3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O.
What is the InChIKey of methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is JPMSHCNRBRIECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-18-6-3-16(4-7-18)15-25-9-11-26(12-10-25)17-5-8-19-21(13-17)24-14-20(22(19)27)23(28)30-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27).
What are the key properties of methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.65, 5 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]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135126731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).