3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol

C18H18BrNO2 — CID 11473863

IUPAC3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
SMILESOc1cccc(C2Nc3ccc(Br)cc3C3OCCCC23)c1
InChIInChI=1S/C18H18BrNO2/c19-12-6-7-16-15(10-12)18-14(5-2-8-22-18)17(20-16)11-3-1-4-13(21)9-11/h1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2
InChIKeyHCJUXBVEXDTXEU-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.79
Rot. Bonds1

About 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol

3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol (PubChem CID 11473863) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol.

Molecular Properties

Compound Name3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
PubChem CID11473863
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
SMILESOc1cccc(C2Nc3ccc(Br)cc3C3OCCCC23)c1
InChIInChI=1S/C18H18BrNO2/c19-12-6-7-16-15(10-12)18-14(5-2-8-22-18)17(20-16)11-3-1-4-13(21)9-11/h1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2
InChIKeyHCJUXBVEXDTXEU-UHFFFAOYSA-N
XLogP4.79
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol?
The IUPAC name of 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol (CID 11473863) is 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol.
What is the SMILES notation for 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol?
The canonical SMILES for 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol is Oc1cccc(C2Nc3ccc(Br)cc3C3OCCCC23)c1.
What is the InChIKey of 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol?
The InChIKey is HCJUXBVEXDTXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c19-12-6-7-16-15(10-12)18-14(5-2-8-22-18)17(20-16)11-3-1-4-13(21)9-11/h1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2.
What are the key properties of 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol?
3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol has a molecular weight of 360.25 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol is sourced from PubChem (CID 11473863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).