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

C22H23N3O4 — CID 135126770

IUPACmethyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(c4ccccc4)CC3)c(OC)cc2c1=O
InChIInChI=1S/C22H23N3O4/c1-28-20-12-16-18(23-14-17(21(16)26)22(27)29-2)13-19(20)25-10-8-24(9-11-25)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)
InChIKeyFMSBTSVMQBGKDC-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.65
Rot. Bonds4

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

methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate (PubChem CID 135126770) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate
PubChem CID135126770
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(N3CCN(c4ccccc4)CC3)c(OC)cc2c1=O
InChIInChI=1S/C22H23N3O4/c1-28-20-12-16-18(23-14-17(21(16)26)22(27)29-2)13-19(20)25-10-8-24(9-11-25)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)
InChIKeyFMSBTSVMQBGKDC-UHFFFAOYSA-N
XLogP2.65
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
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 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate (CID 135126770) is methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(N3CCN(c4ccccc4)CC3)c(OC)cc2c1=O.
What is the InChIKey of methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate?
The InChIKey is FMSBTSVMQBGKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-20-12-16-18(23-14-17(21(16)26)22(27)29-2)13-19(20)25-10-8-24(9-11-25)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,23,26).
What are the key properties of methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate?
methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135126770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).