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

C23H25N3O4 — CID 135127190

IUPACmethyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(CN3CCN(c4ccc(OC)cc4)CC3)cc2c1=O
InChIInChI=1S/C23H25N3O4/c1-29-18-6-4-17(5-7-18)26-11-9-25(10-12-26)15-16-3-8-21-19(13-16)22(27)20(14-24-21)23(28)30-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)
InChIKeyMPFWMNPWRCUECK-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.65
Rot. Bonds5

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

methyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 135127190) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID135127190
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(CN3CCN(c4ccc(OC)cc4)CC3)cc2c1=O
InChIInChI=1S/C23H25N3O4/c1-29-18-6-4-17(5-7-18)26-11-9-25(10-12-26)15-16-3-8-21-19(13-16)22(27)20(14-24-21)23(28)30-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)
InChIKeyMPFWMNPWRCUECK-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

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-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate (CID 135127190) is methyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2ccc(CN3CCN(c4ccc(OC)cc4)CC3)cc2c1=O.
What is the InChIKey of methyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is MPFWMNPWRCUECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-18-6-4-17(5-7-18)26-11-9-25(10-12-26)15-16-3-8-21-19(13-16)22(27)20(14-24-21)23(28)30-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27).
What are the key properties of methyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
methyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-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 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135127190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).