(2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid

C15H13ClN2O4 — CID 87120306

IUPAC(2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C15H13ClN2O4/c16-13-9-5-2-1-4-8(9)12(19)11(17-13)14(20)18-7-3-6-10(18)15(21)22/h1-2,4-5,10,19H,3,6-7H2,(H,21,22)/t10-/m0/s1
InChIKeyZBVXGRVWMYUHIB-JTQLQIEISA-N
MW320.73 g/mol
LogP2.28
Rot. Bonds2

About (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 87120306) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID87120306
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name(2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C15H13ClN2O4/c16-13-9-5-2-1-4-8(9)12(19)11(17-13)14(20)18-7-3-6-10(18)15(21)22/h1-2,4-5,10,19H,3,6-7H2,(H,21,22)/t10-/m0/s1
InChIKeyZBVXGRVWMYUHIB-JTQLQIEISA-N
XLogP2.28
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 87120306) is (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1nc(Cl)c2ccccc2c1O.
What is the InChIKey of (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZBVXGRVWMYUHIB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13ClN2O4/c16-13-9-5-2-1-4-8(9)12(19)11(17-13)14(20)18-7-3-6-10(18)15(21)22/h1-2,4-5,10,19H,3,6-7H2,(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 320.73 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-chloro-4-hydroxyisoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87120306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).