8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine

C27H31NO2S — CID 54545668

IUPAC8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine
SMILESCC(C)(C)Oc1ccc(Sc2ccc3occ(C4=CCN5CCCCC5C4)c3c2)cc1
InChIInChI=1S/C27H31NO2S/c1-27(2,3)30-21-7-9-22(10-8-21)31-23-11-12-26-24(17-23)25(18-29-26)19-13-15-28-14-5-4-6-20(28)16-19/h7-13,17-18,20H,4-6,14-16H2,1-3H3
InChIKeyZGJGZDLRUOILFP-UHFFFAOYSA-N
MW433.62 g/mol
LogP7.40
Rot. Bonds4

About 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine

8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine (PubChem CID 54545668) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine.

Molecular Properties

Compound Name8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine
PubChem CID54545668
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Name8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine
SMILESCC(C)(C)Oc1ccc(Sc2ccc3occ(C4=CCN5CCCCC5C4)c3c2)cc1
InChIInChI=1S/C27H31NO2S/c1-27(2,3)30-21-7-9-22(10-8-21)31-23-11-12-26-24(17-23)25(18-29-26)19-13-15-28-14-5-4-6-20(28)16-19/h7-13,17-18,20H,4-6,14-16H2,1-3H3
InChIKeyZGJGZDLRUOILFP-UHFFFAOYSA-N
XLogP7.40
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine?
The IUPAC name of 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine (CID 54545668) is 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine.
What is the SMILES notation for 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine?
The canonical SMILES for 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine is CC(C)(C)Oc1ccc(Sc2ccc3occ(C4=CCN5CCCCC5C4)c3c2)cc1.
What is the InChIKey of 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine?
The InChIKey is ZGJGZDLRUOILFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-27(2,3)30-21-7-9-22(10-8-21)31-23-11-12-26-24(17-23)25(18-29-26)19-13-15-28-14-5-4-6-20(28)16-19/h7-13,17-18,20H,4-6,14-16H2,1-3H3.
What are the key properties of 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine?
8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine has a molecular weight of 433.62 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine is sourced from PubChem (CID 54545668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).