1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol

C14H18N2O3 — CID 106157913

IUPAC1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol
SMILESCOCC(CCO)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N2O3/c1-19-9-11(5-7-17)16-14-13-8-12(18)3-2-10(13)4-6-15-14/h2-4,6,8,11,17-18H,5,7,9H2,1H3,(H,15,16)
InChIKeyNWVNLVHYCFEXJK-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.75
Rot. Bonds6

About 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol

1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol (PubChem CID 106157913) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol
PubChem CID106157913
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol
SMILESCOCC(CCO)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N2O3/c1-19-9-11(5-7-17)16-14-13-8-12(18)3-2-10(13)4-6-15-14/h2-4,6,8,11,17-18H,5,7,9H2,1H3,(H,15,16)
InChIKeyNWVNLVHYCFEXJK-UHFFFAOYSA-N
XLogP1.75
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol?
The IUPAC name of 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol (CID 106157913) is 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol?
The canonical SMILES for 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol is COCC(CCO)Nc1nccc2ccc(O)cc12.
What is the InChIKey of 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol?
The InChIKey is NWVNLVHYCFEXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-9-11(5-7-17)16-14-13-8-12(18)3-2-10(13)4-6-15-14/h2-4,6,8,11,17-18H,5,7,9H2,1H3,(H,15,16).
What are the key properties of 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol?
1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol has a molecular weight of 262.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol is sourced from PubChem (CID 106157913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).