(2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride

C17H20BrClN2O4 — CID 66782734

IUPAC(2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCN1C[C@H](Oc2nccc3cc(OC)c(Br)cc23)C[C@H]1C(=O)O.Cl
InChIInChI=1S/C17H19BrN2O4.ClH/c1-3-20-9-11(7-14(20)17(21)22)24-16-12-8-13(18)15(23-2)6-10(12)4-5-19-16;/h4-6,8,11,14H,3,7,9H2,1-2H3,(H,21,22);1H/t11-,14+;/m1./s1
InChIKeyQOFKNQFAGBMAEI-GGMFNZDASA-N
MW431.71 g/mol
LogP3.35
Rot. Bonds5

About (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride

(2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 66782734) has the molecular formula C17H20BrClN2O4 and a molecular weight of 431.71 g/mol. Its IUPAC name is (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID66782734
Molecular FormulaC17H20BrClN2O4
Molecular Weight431.71 g/mol
Exact Mass430.03
IUPAC Name(2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCN1C[C@H](Oc2nccc3cc(OC)c(Br)cc23)C[C@H]1C(=O)O.Cl
InChIInChI=1S/C17H19BrN2O4.ClH/c1-3-20-9-11(7-14(20)17(21)22)24-16-12-8-13(18)15(23-2)6-10(12)4-5-19-16;/h4-6,8,11,14H,3,7,9H2,1-2H3,(H,21,22);1H/t11-,14+;/m1./s1
InChIKeyQOFKNQFAGBMAEI-GGMFNZDASA-N
XLogP3.35
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride (CID 66782734) is (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride is CCN1C[C@H](Oc2nccc3cc(OC)c(Br)cc23)C[C@H]1C(=O)O.Cl.
What is the InChIKey of (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is QOFKNQFAGBMAEI-GGMFNZDASA-N. The full InChI is InChI=1S/C17H19BrN2O4.ClH/c1-3-20-9-11(7-14(20)17(21)22)24-16-12-8-13(18)15(23-2)6-10(12)4-5-19-16;/h4-6,8,11,14H,3,7,9H2,1-2H3,(H,21,22);1H/t11-,14+;/m1./s1.
What are the key properties of (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 431.71 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 66782734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).