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

C27H23N3O — CID 23646999

IUPAC(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C27H23N3O/c28-26(12-19-5-6-20-3-1-2-4-21(20)11-19)18-31-27-14-25(16-30-17-27)22-7-8-24-15-29-10-9-23(24)13-22/h1-11,13-17,26H,12,18,28H2/t26-/m0/s1
InChIKeyITJZTJQKJMPXAO-SANMLTNESA-N
MW405.50 g/mol
LogP5.40
Rot. Bonds6

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

(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine (PubChem CID 23646999) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine
PubChem CID23646999
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C27H23N3O/c28-26(12-19-5-6-20-3-1-2-4-21(20)11-19)18-31-27-14-25(16-30-17-27)22-7-8-24-15-29-10-9-23(24)13-22/h1-11,13-17,26H,12,18,28H2/t26-/m0/s1
InChIKeyITJZTJQKJMPXAO-SANMLTNESA-N
XLogP5.40
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.40
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-naphthalen-2-ylpropan-2-amine?
The IUPAC name of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine (CID 23646999) is (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine.
What is the SMILES notation for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine?
The canonical SMILES for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine is N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1.
What is the InChIKey of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine?
The InChIKey is ITJZTJQKJMPXAO-SANMLTNESA-N. The full InChI is InChI=1S/C27H23N3O/c28-26(12-19-5-6-20-3-1-2-4-21(20)11-19)18-31-27-14-25(16-30-17-27)22-7-8-24-15-29-10-9-23(24)13-22/h1-11,13-17,26H,12,18,28H2/t26-/m0/s1.
What are the key properties of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine?
(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-naphthalen-2-ylpropan-2-amine has a molecular weight of 405.50 g/mol, XLogP of 5.40, 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-naphthalen-2-ylpropan-2-amine is sourced from PubChem (CID 23646999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).