4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid

C15H14N2O6 — CID 22250154

IUPAC4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(Oc2nccc3c(O)cccc23)CN1C(=O)O
InChIInChI=1S/C15H14N2O6/c18-12-3-1-2-10-9(12)4-5-16-13(10)23-8-6-11(14(19)20)17(7-8)15(21)22/h1-5,8,11,18H,6-7H2,(H,19,20)(H,21,22)
InChIKeyGUJPHSDFKNGOIR-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.52
Rot. Bonds3

About 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid

4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 22250154) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
PubChem CID22250154
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(Oc2nccc3c(O)cccc23)CN1C(=O)O
InChIInChI=1S/C15H14N2O6/c18-12-3-1-2-10-9(12)4-5-16-13(10)23-8-6-11(14(19)20)17(7-8)15(21)22/h1-5,8,11,18H,6-7H2,(H,19,20)(H,21,22)
InChIKeyGUJPHSDFKNGOIR-UHFFFAOYSA-N
XLogP1.52
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 22250215
(2S,4R)-4-([1,2]oxazolo[5,4-c]pyridin-3-yloxy)pyrrolidine-1,2-dicarboxylic acid
CID 91437006
(2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 146191345
(2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 118383737
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
CID 67296724
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
4-(quinolin-8-ylmethoxy)pyrrolidine-1,2-dicarboxylic acid
CID 148566227
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
(2R,4R)-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 137368071
(2R)-4-pyridin-2-ylpyrrolidine-1,2-dicarboxylic acid
CID 151065309
4-methoxy-1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43172298
(2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 88907507

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid (CID 22250154) is 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid is O=C(O)C1CC(Oc2nccc3c(O)cccc23)CN1C(=O)O.
What is the InChIKey of 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is GUJPHSDFKNGOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c18-12-3-1-2-10-9(12)4-5-16-13(10)23-8-6-11(14(19)20)17(7-8)15(21)22/h1-5,8,11,18H,6-7H2,(H,19,20)(H,21,22).
What are the key properties of 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 22250154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).