3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid

C14H14N2O4 — CID 7646877

IUPAC3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C14H14N2O4/c17-12(18)5-6-15-13(19)11-7-9-3-1-2-4-10(9)8-16(11)14(15)20/h1-4,11H,5-8H2,(H,17,18)/t11-/m0/s1
InChIKeyCKIFQQRHDQVJKI-NSHDSACASA-N
MW274.28 g/mol
LogP0.85
Rot. Bonds3

About 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid

3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid (PubChem CID 7646877) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid
PubChem CID7646877
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C14H14N2O4/c17-12(18)5-6-15-13(19)11-7-9-3-1-2-4-10(9)8-16(11)14(15)20/h1-4,11H,5-8H2,(H,17,18)/t11-/m0/s1
InChIKeyCKIFQQRHDQVJKI-NSHDSACASA-N
XLogP0.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid (CID 7646877) is 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid is O=C(O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid?
The InChIKey is CKIFQQRHDQVJKI-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O4/c17-12(18)5-6-15-13(19)11-7-9-3-1-2-4-10(9)8-16(11)14(15)20/h1-4,11H,5-8H2,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid?
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 7646877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).