4-azido-1-isoquinolin-4-ylbutane-1,2-diol

C13H14N4O2 — CID 171879688

IUPAC4-azido-1-isoquinolin-4-ylbutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cncc2ccccc12
InChIInChI=1S/C13H14N4O2/c14-17-16-6-5-12(18)13(19)11-8-15-7-9-3-1-2-4-10(9)11/h1-4,7-8,12-13,18-19H,5-6H2
InChIKeyRMQULAAFTYUSPG-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.33
Rot. Bonds5

About 4-azido-1-isoquinolin-4-ylbutane-1,2-diol

4-azido-1-isoquinolin-4-ylbutane-1,2-diol (PubChem CID 171879688) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-azido-1-isoquinolin-4-ylbutane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-isoquinolin-4-ylbutane-1,2-diol
PubChem CID171879688
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-azido-1-isoquinolin-4-ylbutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cncc2ccccc12
InChIInChI=1S/C13H14N4O2/c14-17-16-6-5-12(18)13(19)11-8-15-7-9-3-1-2-4-10(9)11/h1-4,7-8,12-13,18-19H,5-6H2
InChIKeyRMQULAAFTYUSPG-UHFFFAOYSA-N
XLogP2.33
TPSA102.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol
CID 170820099
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
4-azido-1-(2-azidophenyl)butane-1,2-diol
CID 171879603
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
4-azido-1-(5-hydroxy-3-pyridinyl)butane-1,2-diol
CID 171878967
4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
CID 171879020
1-isoquinolin-4-ylpentan-1-ol
CID 63938213
4-azido-1-(5-bromo-3-pyridinyl)butane-1,2-diol
CID 171880522
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol
CID 171880625
1-(5-amino-2-pyridinyl)-4-azidobutane-1,2-diol
CID 171878923
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-isoquinolin-4-ylbutane-1,2-diol?
The IUPAC name of 4-azido-1-isoquinolin-4-ylbutane-1,2-diol (CID 171879688) is 4-azido-1-isoquinolin-4-ylbutane-1,2-diol.
What is the SMILES notation for 4-azido-1-isoquinolin-4-ylbutane-1,2-diol?
The canonical SMILES for 4-azido-1-isoquinolin-4-ylbutane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cncc2ccccc12.
What is the InChIKey of 4-azido-1-isoquinolin-4-ylbutane-1,2-diol?
The InChIKey is RMQULAAFTYUSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-17-16-6-5-12(18)13(19)11-8-15-7-9-3-1-2-4-10(9)11/h1-4,7-8,12-13,18-19H,5-6H2.
What are the key properties of 4-azido-1-isoquinolin-4-ylbutane-1,2-diol?
4-azido-1-isoquinolin-4-ylbutane-1,2-diol has a molecular weight of 258.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-isoquinolin-4-ylbutane-1,2-diol is sourced from PubChem (CID 171879688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).