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

C26H22N4O — CID 23647000

IUPAC(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1
InChIInChI=1S/C26H22N4O/c27-24(10-18-9-21-3-1-2-4-26(21)30-13-18)17-31-25-12-23(15-29-16-25)19-5-6-22-14-28-8-7-20(22)11-19/h1-9,11-16,24H,10,17,27H2/t24-/m0/s1
InChIKeyXUWKMEBHOZHGMG-DEOSSOPVSA-N
MW406.49 g/mol
LogP4.79
Rot. Bonds6

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

(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine (PubChem CID 23647000) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine
PubChem CID23647000
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1
InChIInChI=1S/C26H22N4O/c27-24(10-18-9-21-3-1-2-4-26(21)30-13-18)17-31-25-12-23(15-29-16-25)19-5-6-22-14-28-8-7-20(22)11-19/h1-9,11-16,24H,10,17,27H2/t24-/m0/s1
InChIKeyXUWKMEBHOZHGMG-DEOSSOPVSA-N
XLogP4.79
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine?
The IUPAC name of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine (CID 23647000) is (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine.
What is the SMILES notation for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine?
The canonical SMILES for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine is N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1.
What is the InChIKey of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine?
The InChIKey is XUWKMEBHOZHGMG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22N4O/c27-24(10-18-9-21-3-1-2-4-26(21)30-13-18)17-31-25-12-23(15-29-16-25)19-5-6-22-14-28-8-7-20(22)11-19/h1-9,11-16,24H,10,17,27H2/t24-/m0/s1.
What are the key properties of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine?
(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine has a molecular weight of 406.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-quinolin-3-ylpropan-2-amine is sourced from PubChem (CID 23647000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).