2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid

C33H41NO3S — CID 54466293

IUPAC2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)c1ccc2oc(SCCc3ccccc3)c(C3=CCN4CCCCC4C3)c2c1
InChIInChI=1S/C33H41NO3S/c1-2-3-4-8-14-28(32(35)36)25-15-16-30-29(23-25)31(26-17-20-34-19-10-9-13-27(34)22-26)33(37-30)38-21-18-24-11-6-5-7-12-24/h5-7,11-12,15-17,23,27-28H,2-4,8-10,13-14,18-22H2,1H3,(H,35,36)
InChIKeyXFBVRYSIMAEDQO-UHFFFAOYSA-N
MW531.76 g/mol
LogP8.55
Rot. Bonds12

About 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid

2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid (PubChem CID 54466293) has the molecular formula C33H41NO3S and a molecular weight of 531.76 g/mol. Its IUPAC name is 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid.

Molecular Properties

Compound Name2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid
PubChem CID54466293
Molecular FormulaC33H41NO3S
Molecular Weight531.76 g/mol
Exact Mass531.28
IUPAC Name2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)c1ccc2oc(SCCc3ccccc3)c(C3=CCN4CCCCC4C3)c2c1
InChIInChI=1S/C33H41NO3S/c1-2-3-4-8-14-28(32(35)36)25-15-16-30-29(23-25)31(26-17-20-34-19-10-9-13-27(34)22-26)33(37-30)38-21-18-24-11-6-5-7-12-24/h5-7,11-12,15-17,23,27-28H,2-4,8-10,13-14,18-22H2,1H3,(H,35,36)
InChIKeyXFBVRYSIMAEDQO-UHFFFAOYSA-N
XLogP8.55
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid?
The IUPAC name of 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid (CID 54466293) is 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid.
What is the SMILES notation for 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid?
The canonical SMILES for 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid is CCCCCCC(C(=O)O)c1ccc2oc(SCCc3ccccc3)c(C3=CCN4CCCCC4C3)c2c1.
What is the InChIKey of 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid?
The InChIKey is XFBVRYSIMAEDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO3S/c1-2-3-4-8-14-28(32(35)36)25-15-16-30-29(23-25)31(26-17-20-34-19-10-9-13-27(34)22-26)33(37-30)38-21-18-24-11-6-5-7-12-24/h5-7,11-12,15-17,23,27-28H,2-4,8-10,13-14,18-22H2,1H3,(H,35,36).
What are the key properties of 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid?
2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid has a molecular weight of 531.76 g/mol, XLogP of 8.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-(2-phenylethylsulfanyl)-1-benzofuran-5-yl]octanoic acid is sourced from PubChem (CID 54466293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).