methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate

C25H29N3O4 — CID 134603758

IUPACmethyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C25H29N3O4/c1-17-12-21-23(26-14-22(24(21)29)25(30)32-3)13-19(17)16-28-10-8-27(9-11-28)15-18-4-6-20(31-2)7-5-18/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29)
InChIKeyYURIYTKXMAUHQX-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.95
Rot. Bonds6

About methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate

methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 134603758) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID134603758
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namemethyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C25H29N3O4/c1-17-12-21-23(26-14-22(24(21)29)25(30)32-3)13-19(17)16-28-10-8-27(9-11-28)15-18-4-6-20(31-2)7-5-18/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29)
InChIKeyYURIYTKXMAUHQX-UHFFFAOYSA-N
XLogP2.95
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

Nequinate
CID 26383
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 135126777
methyl 6-methyl-4-oxo-7-[(4-phenylpiperazin-1-yl)methyl]-1H-quinoline-3-carboxylate
CID 135126779
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126780
methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126781
methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
CID 135127200
ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
CID 73350929
ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607592
ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607695
methyl 6-methoxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 134603732
methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 134603735
methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
CID 134603744

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 134603758) is methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c(C)cc2c1=O.
What is the InChIKey of methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is YURIYTKXMAUHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17-12-21-23(26-14-22(24(21)29)25(30)32-3)13-19(17)16-28-10-8-27(9-11-28)15-18-4-6-20(31-2)7-5-18/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29).
What are the key properties of methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 2.95, 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]-6-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 134603758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).