6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline

C24H24ClN3O2 — CID 11270142

IUPAC6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline
SMILESCOc1ccc2c(CCN3CCN(c4cc(Cl)cc5cccnc45)CC3)coc2c1
InChIInChI=1S/C24H24ClN3O2/c1-29-20-4-5-21-18(16-30-23(21)15-20)6-8-27-9-11-28(12-10-27)22-14-19(25)13-17-3-2-7-26-24(17)22/h2-5,7,13-16H,6,8-12H2,1H3
InChIKeySHZHIMMLCBCDFJ-UHFFFAOYSA-N
MW421.93 g/mol
LogP5.01
Rot. Bonds5

About 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline

6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline (PubChem CID 11270142) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline
PubChem CID11270142
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline
SMILESCOc1ccc2c(CCN3CCN(c4cc(Cl)cc5cccnc45)CC3)coc2c1
InChIInChI=1S/C24H24ClN3O2/c1-29-20-4-5-21-18(16-30-23(21)15-20)6-8-27-9-11-28(12-10-27)22-14-19(25)13-17-3-2-7-26-24(17)22/h2-5,7,13-16H,6,8-12H2,1H3
InChIKeySHZHIMMLCBCDFJ-UHFFFAOYSA-N
XLogP5.01
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline?
The IUPAC name of 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline (CID 11270142) is 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline is COc1ccc2c(CCN3CCN(c4cc(Cl)cc5cccnc45)CC3)coc2c1.
What is the InChIKey of 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline?
The InChIKey is SHZHIMMLCBCDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-29-20-4-5-21-18(16-30-23(21)15-20)6-8-27-9-11-28(12-10-27)22-14-19(25)13-17-3-2-7-26-24(17)22/h2-5,7,13-16H,6,8-12H2,1H3.
What are the key properties of 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline?
6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline has a molecular weight of 421.93 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[4-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 11270142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).