1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone

C22H25BrN2O2 — CID 57398521

IUPAC1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone
SMILESO=C(COc1ccccc1Br)c1ccc(N2CCC3CCCCC3C2)nc1
InChIInChI=1S/C22H25BrN2O2/c23-19-7-3-4-8-21(19)27-15-20(26)17-9-10-22(24-13-17)25-12-11-16-5-1-2-6-18(16)14-25/h3-4,7-10,13,16,18H,1-2,5-6,11-12,14-15H2
InChIKeyJEMQGDZPDDRSIQ-UHFFFAOYSA-N
MW429.36 g/mol
LogP5.12
Rot. Bonds5

About 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone

1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone (PubChem CID 57398521) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone.

Molecular Properties

Compound Name1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone
PubChem CID57398521
Molecular FormulaC22H25BrN2O2
Molecular Weight429.36 g/mol
Exact Mass428.11
IUPAC Name1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone
SMILESO=C(COc1ccccc1Br)c1ccc(N2CCC3CCCCC3C2)nc1
InChIInChI=1S/C22H25BrN2O2/c23-19-7-3-4-8-21(19)27-15-20(26)17-9-10-22(24-13-17)25-12-11-16-5-1-2-6-18(16)14-25/h3-4,7-10,13,16,18H,1-2,5-6,11-12,14-15H2
InChIKeyJEMQGDZPDDRSIQ-UHFFFAOYSA-N
XLogP5.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone?
The IUPAC name of 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone (CID 57398521) is 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone.
What is the SMILES notation for 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone?
The canonical SMILES for 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone is O=C(COc1ccccc1Br)c1ccc(N2CCC3CCCCC3C2)nc1.
What is the InChIKey of 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone?
The InChIKey is JEMQGDZPDDRSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2/c23-19-7-3-4-8-21(19)27-15-20(26)17-9-10-22(24-13-17)25-12-11-16-5-1-2-6-18(16)14-25/h3-4,7-10,13,16,18H,1-2,5-6,11-12,14-15H2.
What are the key properties of 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone?
1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone has a molecular weight of 429.36 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyridinyl]-2-(2-bromophenoxy)ethanone is sourced from PubChem (CID 57398521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).