(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

C21H25NO3 — CID 70734670

IUPAC(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCc3c(O)cccc3C2)c1
InChIInChI=1S/C21H25NO3/c1-21(2,25)11-9-15-5-3-6-16(13-15)20(24)22-12-10-18-17(14-22)7-4-8-19(18)23/h3-8,13,23,25H,9-12,14H2,1-2H3
InChIKeyVSLBXTWSHGLHTM-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.29
Rot. Bonds4

About (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 70734670) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID70734670
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCc3c(O)cccc3C2)c1
InChIInChI=1S/C21H25NO3/c1-21(2,25)11-9-15-5-3-6-16(13-15)20(24)22-12-10-18-17(14-22)7-4-8-19(18)23/h3-8,13,23,25H,9-12,14H2,1-2H3
InChIKeyVSLBXTWSHGLHTM-UHFFFAOYSA-N
XLogP3.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 70734670) is (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is CC(C)(O)CCc1cccc(C(=O)N2CCc3c(O)cccc3C2)c1.
What is the InChIKey of (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is VSLBXTWSHGLHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,25)11-9-15-5-3-6-16(13-15)20(24)22-12-10-18-17(14-22)7-4-8-19(18)23/h3-8,13,23,25H,9-12,14H2,1-2H3.
What are the key properties of (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 339.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 70734670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).