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

C19H19NO — CID 139121134

IUPAC(2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol
SMILESC[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccccc1
InChIInChI=1S/C19H19NO/c1-14(19(2,21)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-20-18/h3-14,21H,1-2H3/t14-,19+/m0/s1
InChIKeyDGUAOIZLKGUXFN-IFXJQAMLSA-N
MW277.37 g/mol
LogP4.25
Rot. Bonds3

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

(2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol (PubChem CID 139121134) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is (2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol
PubChem CID139121134
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name(2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol
SMILESC[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccccc1
InChIInChI=1S/C19H19NO/c1-14(19(2,21)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-20-18/h3-14,21H,1-2H3/t14-,19+/m0/s1
InChIKeyDGUAOIZLKGUXFN-IFXJQAMLSA-N
XLogP4.25
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol (CID 139121134) is (2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol is C[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccccc1.
What is the InChIKey of (2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol?
The InChIKey is DGUAOIZLKGUXFN-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H19NO/c1-14(19(2,21)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-20-18/h3-14,21H,1-2H3/t14-,19+/m0/s1.
What are the key properties of (2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol?
(2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol has a molecular weight of 277.37 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol is sourced from PubChem (CID 139121134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).