ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate

C27H34FN5O2 — CID 122193451

IUPACethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1
InChIInChI=1S/C27H34FN5O2/c1-3-32-14-16-33(17-15-32)13-5-12-29-21-7-9-22(10-8-21)31-26-23-18-20(28)6-11-25(23)30-19-24(26)27(34)35-4-2/h6-11,18-19,29H,3-5,12-17H2,1-2H3,(H,30,31)
InChIKeyBAWQXJGORYTSKM-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.73
Rot. Bonds10

About ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate

ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate (PubChem CID 122193451) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate
PubChem CID122193451
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Nameethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1
InChIInChI=1S/C27H34FN5O2/c1-3-32-14-16-33(17-15-32)13-5-12-29-21-7-9-22(10-8-21)31-26-23-18-20(28)6-11-25(23)30-19-24(26)27(34)35-4-2/h6-11,18-19,29H,3-5,12-17H2,1-2H3,(H,30,31)
InChIKeyBAWQXJGORYTSKM-UHFFFAOYSA-N
XLogP4.73
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate (CID 122193451) is ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate?
The InChIKey is BAWQXJGORYTSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-3-32-14-16-33(17-15-32)13-5-12-29-21-7-9-22(10-8-21)31-26-23-18-20(28)6-11-25(23)30-19-24(26)27(34)35-4-2/h6-11,18-19,29H,3-5,12-17H2,1-2H3,(H,30,31).
What are the key properties of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate?
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 122193451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).