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

C23H21N3O — CID 10428289

IUPAC(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccccc1
InChIInChI=1S/C23H21N3O/c24-22(10-17-4-2-1-3-5-17)16-27-23-12-21(14-26-15-23)18-6-7-20-13-25-9-8-19(20)11-18/h1-9,11-15,22H,10,16,24H2/t22-/m0/s1
InChIKeyVQMJTIJDQMAPOX-QFIPXVFZSA-N
MW355.44 g/mol
LogP4.25
Rot. Bonds6

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

(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine (PubChem CID 10428289) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine
PubChem CID10428289
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccccc1
InChIInChI=1S/C23H21N3O/c24-22(10-17-4-2-1-3-5-17)16-27-23-12-21(14-26-15-23)18-6-7-20-13-25-9-8-19(20)11-18/h1-9,11-15,22H,10,16,24H2/t22-/m0/s1
InChIKeyVQMJTIJDQMAPOX-QFIPXVFZSA-N
XLogP4.25
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine (CID 10428289) is (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine is N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine?
The InChIKey is VQMJTIJDQMAPOX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21N3O/c24-22(10-17-4-2-1-3-5-17)16-27-23-12-21(14-26-15-23)18-6-7-20-13-25-9-8-19(20)11-18/h1-9,11-15,22H,10,16,24H2/t22-/m0/s1.
What are the key properties of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine?
(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine has a molecular weight of 355.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 10428289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).