(2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol

C17H17NO2 — CID 135002839

IUPAC(2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol
SMILESC[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccco1
InChIInChI=1S/C17H17NO2/c1-12(17(2,19)15-8-5-11-20-15)16-14-7-4-3-6-13(14)9-10-18-16/h3-12,19H,1-2H3/t12-,17+/m0/s1
InChIKeyPQIUOLSXWHNCIS-YVEFUNNKSA-N
MW267.33 g/mol
LogP3.84
Rot. Bonds3

About (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol

(2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol (PubChem CID 135002839) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol
PubChem CID135002839
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol
SMILESC[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccco1
InChIInChI=1S/C17H17NO2/c1-12(17(2,19)15-8-5-11-20-15)16-14-7-4-3-6-13(14)9-10-18-16/h3-12,19H,1-2H3/t12-,17+/m0/s1
InChIKeyPQIUOLSXWHNCIS-YVEFUNNKSA-N
XLogP3.84
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol?
The IUPAC name of (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol (CID 135002839) is (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol.
What is the SMILES notation for (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol?
The canonical SMILES for (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol is C[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccco1.
What is the InChIKey of (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol?
The InChIKey is PQIUOLSXWHNCIS-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12(17(2,19)15-8-5-11-20-15)16-14-7-4-3-6-13(14)9-10-18-16/h3-12,19H,1-2H3/t12-,17+/m0/s1.
What are the key properties of (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol?
(2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol has a molecular weight of 267.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(furan-2-yl)-3-isoquinolin-1-ylbutan-2-ol is sourced from PubChem (CID 135002839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).