4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid

C15H13ClN2O5 — CID 22250215

IUPAC4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(Oc2nccc3ccc(Cl)cc23)CN1C(=O)O
InChIInChI=1S/C15H13ClN2O5/c16-9-2-1-8-3-4-17-13(11(8)5-9)23-10-6-12(14(19)20)18(7-10)15(21)22/h1-5,10,12H,6-7H2,(H,19,20)(H,21,22)
InChIKeyYUTYYVFFRRXOHG-UHFFFAOYSA-N
MW336.73 g/mol
LogP2.47
Rot. Bonds3

About 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid

4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 22250215) has the molecular formula C15H13ClN2O5 and a molecular weight of 336.73 g/mol. Its IUPAC name is 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
PubChem CID22250215
Molecular FormulaC15H13ClN2O5
Molecular Weight336.73 g/mol
Exact Mass336.05
IUPAC Name4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(Oc2nccc3ccc(Cl)cc23)CN1C(=O)O
InChIInChI=1S/C15H13ClN2O5/c16-9-2-1-8-3-4-17-13(11(8)5-9)23-10-6-12(14(19)20)18(7-10)15(21)22/h1-5,10,12H,6-7H2,(H,19,20)(H,21,22)
InChIKeyYUTYYVFFRRXOHG-UHFFFAOYSA-N
XLogP2.47
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 22250154
(2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride
CID 66782734
(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
(2S,4R)-4-([1,2]oxazolo[5,4-c]pyridin-3-yloxy)pyrrolidine-1,2-dicarboxylic acid
CID 91437006
tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
CID 162202354
(2R,4R)-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 137368071
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
(2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid
CID 90760892
methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549477
(2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 88907507
1-(7-chloroquinoline-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534359

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid (CID 22250215) is 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid is O=C(O)C1CC(Oc2nccc3ccc(Cl)cc23)CN1C(=O)O.
What is the InChIKey of 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is YUTYYVFFRRXOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5/c16-9-2-1-8-3-4-17-13(11(8)5-9)23-10-6-12(14(19)20)18(7-10)15(21)22/h1-5,10,12H,6-7H2,(H,19,20)(H,21,22).
What are the key properties of 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 336.73 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 22250215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).