methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate

C23H25N3O4 — CID 135126773

IUPACmethyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(Cc4ccccc4)CC3)c(OC)cc2c1=O
InChIInChI=1S/C23H25N3O4/c1-29-21-12-17-19(24-14-18(22(17)27)23(28)30-2)13-20(21)26-10-8-25(9-11-26)15-16-6-4-3-5-7-16/h3-7,12-14H,8-11,15H2,1-2H3,(H,24,27)
InChIKeyJOMKEQKFIKEPJR-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.65
Rot. Bonds5

About methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate

methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 135126773) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID135126773
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(Cc4ccccc4)CC3)c(OC)cc2c1=O
InChIInChI=1S/C23H25N3O4/c1-29-21-12-17-19(24-14-18(22(17)27)23(28)30-2)13-20(21)26-10-8-25(9-11-26)15-16-6-4-3-5-7-16/h3-7,12-14H,8-11,15H2,1-2H3,(H,24,27)
InChIKeyJOMKEQKFIKEPJR-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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate (CID 135126773) is methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(N3CCN(Cc4ccccc4)CC3)c(OC)cc2c1=O.
What is the InChIKey of methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is JOMKEQKFIKEPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-21-12-17-19(24-14-18(22(17)27)23(28)30-2)13-20(21)26-10-8-25(9-11-26)15-16-6-4-3-5-7-16/h3-7,12-14H,8-11,15H2,1-2H3,(H,24,27).
What are the key properties of methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-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-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135126773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).