(1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine

C22H19N3O — CID 23644685

IUPAC(1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)c1ccccc1
InChIInChI=1S/C22H19N3O/c23-22(16-4-2-1-3-5-16)15-26-21-11-20(13-25-14-21)17-6-7-19-12-24-9-8-18(19)10-17/h1-14,22H,15,23H2/t22-/m1/s1
InChIKeyVRKRFTNPHNNRGS-JOCHJYFZSA-N
MW341.41 g/mol
LogP4.38
Rot. Bonds5

About (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine

(1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine (PubChem CID 23644685) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine
PubChem CID23644685
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name(1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)c1ccccc1
InChIInChI=1S/C22H19N3O/c23-22(16-4-2-1-3-5-16)15-26-21-11-20(13-25-14-21)17-6-7-19-12-24-9-8-18(19)10-17/h1-14,22H,15,23H2/t22-/m1/s1
InChIKeyVRKRFTNPHNNRGS-JOCHJYFZSA-N
XLogP4.38
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine?
The IUPAC name of (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine (CID 23644685) is (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine.
What is the SMILES notation for (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine?
The canonical SMILES for (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine is N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)c1ccccc1.
What is the InChIKey of (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine?
The InChIKey is VRKRFTNPHNNRGS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19N3O/c23-22(16-4-2-1-3-5-16)15-26-21-11-20(13-25-14-21)17-6-7-19-12-24-9-8-18(19)10-17/h1-14,22H,15,23H2/t22-/m1/s1.
What are the key properties of (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine?
(1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine has a molecular weight of 341.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine is sourced from PubChem (CID 23644685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).