(2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid

C19H14N2O3 — CID 122582114

IUPAC(2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid
SMILESC[C@@H](Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O
InChIInChI=1S/C19H14N2O3/c1-12(19(22)23)24-16-7-6-15-10-21-11-18(17(15)8-16)14-4-2-13(9-20)3-5-14/h2-8,10-12H,1H3,(H,22,23)/t12-/m1/s1
InChIKeyUDPAHESTHXLGAO-GFCCVEGCSA-N
MW318.33 g/mol
LogP3.63
Rot. Bonds4

About (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid

(2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid (PubChem CID 122582114) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid
PubChem CID122582114
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name(2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid
SMILESC[C@@H](Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O
InChIInChI=1S/C19H14N2O3/c1-12(19(22)23)24-16-7-6-15-10-21-11-18(17(15)8-16)14-4-2-13(9-20)3-5-14/h2-8,10-12H,1H3,(H,22,23)/t12-/m1/s1
InChIKeyUDPAHESTHXLGAO-GFCCVEGCSA-N
XLogP3.63
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid (CID 122582114) is (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid is C[C@@H](Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O.
What is the InChIKey of (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid?
The InChIKey is UDPAHESTHXLGAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-12(19(22)23)24-16-7-6-15-10-21-11-18(17(15)8-16)14-4-2-13(9-20)3-5-14/h2-8,10-12H,1H3,(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid?
(2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid has a molecular weight of 318.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid is sourced from PubChem (CID 122582114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).