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

C24H27N3O4 — CID 135126780

IUPACmethyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(OC)cc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C24H27N3O4/c1-16-12-20-22(25-14-21(23(20)28)24(29)31-3)13-17(16)15-26-8-10-27(11-9-26)18-4-6-19(30-2)7-5-18/h4-7,12-14H,8-11,15H2,1-3H3,(H,25,28)
InChIKeySZSRAWDQSUALMK-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.95
Rot. Bonds5

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

methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 135126780) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID135126780
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(OC)cc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C24H27N3O4/c1-16-12-20-22(25-14-21(23(20)28)24(29)31-3)13-17(16)15-26-8-10-27(11-9-26)18-4-6-19(30-2)7-5-18/h4-7,12-14H,8-11,15H2,1-3H3,(H,25,28)
InChIKeySZSRAWDQSUALMK-UHFFFAOYSA-N
XLogP2.95
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.95
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]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-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
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
methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 134603758
methyl 7-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
CID 135126731
methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate
CID 135126770
methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 135126773
methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 135126775

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 135126780) is methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(OC)cc4)CC3)c(C)cc2c1=O.
What is the InChIKey of methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is SZSRAWDQSUALMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-12-20-22(25-14-21(23(20)28)24(29)31-3)13-17(16)15-26-8-10-27(11-9-26)18-4-6-19(30-2)7-5-18/h4-7,12-14H,8-11,15H2,1-3H3,(H,25,28).
What are the key properties of methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.95, 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)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135126780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).