2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid

C21H21N3O4 — CID 54078278

IUPAC2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid
SMILESCN1CCc2c(-c3ccccc3)cc3c(c2C1)N(C)C(=O)C3=NOCC(=O)O
InChIInChI=1S/C21H21N3O4/c1-23-9-8-14-15(13-6-4-3-5-7-13)10-16-19(22-28-12-18(25)26)21(27)24(2)20(16)17(14)11-23/h3-7,10H,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyMLGLRFOGJNDWDB-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.12
Rot. Bonds4

About 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid

2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid (PubChem CID 54078278) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid
PubChem CID54078278
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid
SMILESCN1CCc2c(-c3ccccc3)cc3c(c2C1)N(C)C(=O)C3=NOCC(=O)O
InChIInChI=1S/C21H21N3O4/c1-23-9-8-14-15(13-6-4-3-5-7-13)10-16-19(22-28-12-18(25)26)21(27)24(2)20(16)17(14)11-23/h3-7,10H,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyMLGLRFOGJNDWDB-UHFFFAOYSA-N
XLogP2.12
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid?
The IUPAC name of 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid (CID 54078278) is 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid.
What is the SMILES notation for 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid?
The canonical SMILES for 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid is CN1CCc2c(-c3ccccc3)cc3c(c2C1)N(C)C(=O)C3=NOCC(=O)O.
What is the InChIKey of 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid?
The InChIKey is MLGLRFOGJNDWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-23-9-8-14-15(13-6-4-3-5-7-13)10-16-19(22-28-12-18(25)26)21(27)24(2)20(16)17(14)11-23/h3-7,10H,8-9,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid?
2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid has a molecular weight of 379.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,8-dimethyl-2-oxo-5-phenyl-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene)amino]oxyacetic acid is sourced from PubChem (CID 54078278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).