4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid

C16H16N2O4 — CID 119068389

IUPAC4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1nccc2ccccc12
InChIInChI=1S/C16H16N2O4/c19-14(18-16(15(20)21)6-9-22-10-7-16)13-12-4-2-1-3-11(12)5-8-17-13/h1-5,8H,6-7,9-10H2,(H,18,19)(H,20,21)
InChIKeyAOSVZTWZHGCVGA-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.60
Rot. Bonds3

About 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid

4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid (PubChem CID 119068389) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid
PubChem CID119068389
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1nccc2ccccc12
InChIInChI=1S/C16H16N2O4/c19-14(18-16(15(20)21)6-9-22-10-7-16)13-12-4-2-1-3-11(12)5-8-17-13/h1-5,8H,6-7,9-10H2,(H,18,19)(H,20,21)
InChIKeyAOSVZTWZHGCVGA-UHFFFAOYSA-N
XLogP1.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid (CID 119068389) is 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)c1nccc2ccccc12.
What is the InChIKey of 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid?
The InChIKey is AOSVZTWZHGCVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-14(18-16(15(20)21)6-9-22-10-7-16)13-12-4-2-1-3-11(12)5-8-17-13/h1-5,8H,6-7,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid?
4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 119068389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).