1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol

C16H22N2O2 — CID 106539005

IUPAC1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol
SMILESCC(C)CC(C)(O)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C16H22N2O2/c1-11(2)9-16(3,20)10-18-15-14-8-13(19)5-4-12(14)6-7-17-15/h4-8,11,19-20H,9-10H2,1-3H3,(H,17,18)
InChIKeyJPYYZSZXQLTSMB-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.15
Rot. Bonds5

About 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol

1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol (PubChem CID 106539005) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol
PubChem CID106539005
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol
SMILESCC(C)CC(C)(O)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C16H22N2O2/c1-11(2)9-16(3,20)10-18-15-14-8-13(19)5-4-12(14)6-7-17-15/h4-8,11,19-20H,9-10H2,1-3H3,(H,17,18)
InChIKeyJPYYZSZXQLTSMB-UHFFFAOYSA-N
XLogP3.15
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol?
The IUPAC name of 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol (CID 106539005) is 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol?
The canonical SMILES for 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol is CC(C)CC(C)(O)CNc1nccc2ccc(O)cc12.
What is the InChIKey of 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol?
The InChIKey is JPYYZSZXQLTSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)9-16(3,20)10-18-15-14-8-13(19)5-4-12(14)6-7-17-15/h4-8,11,19-20H,9-10H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol?
1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol has a molecular weight of 274.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol is sourced from PubChem (CID 106539005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).