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

C23H25N3O5 — CID 135127188

IUPACmethyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(c4ccc(OC)cc4)CC3)c(OC)cc2c1=O
InChIInChI=1S/C23H25N3O5/c1-29-16-6-4-15(5-7-16)25-8-10-26(11-9-25)20-13-19-17(12-21(20)30-2)22(27)18(14-24-19)23(28)31-3/h4-7,12-14H,8-11H2,1-3H3,(H,24,27)
InChIKeyIYCSGMNLFITSLH-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.66
Rot. Bonds5

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

methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 135127188) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID135127188
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(c4ccc(OC)cc4)CC3)c(OC)cc2c1=O
InChIInChI=1S/C23H25N3O5/c1-29-16-6-4-15(5-7-16)25-8-10-26(11-9-25)20-13-19-17(12-21(20)30-2)22(27)18(14-24-19)23(28)31-3/h4-7,12-14H,8-11H2,1-3H3,(H,24,27)
InChIKeyIYCSGMNLFITSLH-UHFFFAOYSA-N
XLogP2.66
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate (CID 135127188) is methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(N3CCN(c4ccc(OC)cc4)CC3)c(OC)cc2c1=O.
What is the InChIKey of methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is IYCSGMNLFITSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-29-16-6-4-15(5-7-16)25-8-10-26(11-9-25)20-13-19-17(12-21(20)30-2)22(27)18(14-24-19)23(28)31-3/h4-7,12-14H,8-11H2,1-3H3,(H,24,27).
What are the key properties of methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate?
methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135127188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).