isoquinoline-1-carboxylic acid

C30H21N3O6 — CID 139072392

IUPACisoquinoline-1-carboxylic acid
SMILESO=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12
InChIInChI=1S/3C10H7NO2/c3*12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h3*1-6H,(H,12,13)
InChIKeyHQTUDACGOYCENL-UHFFFAOYSA-N
MW519.51 g/mol
LogP5.80
Rot. Bonds3

About isoquinoline-1-carboxylic acid

isoquinoline-1-carboxylic acid (PubChem CID 139072392) has the molecular formula C30H21N3O6 and a molecular weight of 519.51 g/mol. Its IUPAC name is isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Nameisoquinoline-1-carboxylic acid
PubChem CID139072392
Molecular FormulaC30H21N3O6
Molecular Weight519.51 g/mol
Exact Mass519.14
IUPAC Nameisoquinoline-1-carboxylic acid
SMILESO=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12
InChIInChI=1S/3C10H7NO2/c3*12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h3*1-6H,(H,12,13)
InChIKeyHQTUDACGOYCENL-UHFFFAOYSA-N
XLogP5.80
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-1-carboxylic acid?
The IUPAC name of isoquinoline-1-carboxylic acid (CID 139072392) is isoquinoline-1-carboxylic acid.
What is the SMILES notation for isoquinoline-1-carboxylic acid?
The canonical SMILES for isoquinoline-1-carboxylic acid is O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.
What is the InChIKey of isoquinoline-1-carboxylic acid?
The InChIKey is HQTUDACGOYCENL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H7NO2/c3*12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h3*1-6H,(H,12,13).
What are the key properties of isoquinoline-1-carboxylic acid?
isoquinoline-1-carboxylic acid has a molecular weight of 519.51 g/mol, XLogP of 5.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-1-carboxylic acid is sourced from PubChem (CID 139072392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).