2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one

C19H16N6O4 — CID 135911674

IUPAC2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3nn[nH]n3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C19H16N6O4/c1-28-15-8-7-11(9-16(15)29-2)25-17(26)13-6-4-3-5-12(13)14(18(25)27)10-20-19-21-23-24-22-19/h3-10,27H,1-2H3,(H,21,22,23,24)/b20-10+
InChIKeyRWUPJIPXIGWAKF-KEBDBYFISA-N
MW392.38 g/mol
LogP1.98
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one

2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one (PubChem CID 135911674) has the molecular formula C19H16N6O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
PubChem CID135911674
Molecular FormulaC19H16N6O4
Molecular Weight392.38 g/mol
Exact Mass392.12
IUPAC Name2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3nn[nH]n3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C19H16N6O4/c1-28-15-8-7-11(9-16(15)29-2)25-17(26)13-6-4-3-5-12(13)14(18(25)27)10-20-19-21-23-24-22-19/h3-10,27H,1-2H3,(H,21,22,23,24)/b20-10+
InChIKeyRWUPJIPXIGWAKF-KEBDBYFISA-N
XLogP1.98
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one (CID 135911674) is 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one is COc1ccc(-n2c(O)c(/C=N/c3nn[nH]n3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one?
The InChIKey is RWUPJIPXIGWAKF-KEBDBYFISA-N. The full InChI is InChI=1S/C19H16N6O4/c1-28-15-8-7-11(9-16(15)29-2)25-17(26)13-6-4-3-5-12(13)14(18(25)27)10-20-19-21-23-24-22-19/h3-10,27H,1-2H3,(H,21,22,23,24)/b20-10+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one?
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one has a molecular weight of 392.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one is sourced from PubChem (CID 135911674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).