1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one

C21H21NO3 — CID 118731770

IUPAC1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1Cc2ccccc2[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C21H21NO3/c1-2-8-20(24)22-13-17-11-6-7-12-18(17)21(19(22)14-23)25-15-16-9-4-3-5-10-16/h3-7,9-12,19,21,23H,13-15H2,1H3/t19-,21+/m0/s1
InChIKeyCFGGLYUMZFUPCF-PZJWPPBQSA-N
MW335.40 g/mol
LogP2.67
Rot. Bonds4

About 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one

1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one (PubChem CID 118731770) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one
PubChem CID118731770
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1Cc2ccccc2[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C21H21NO3/c1-2-8-20(24)22-13-17-11-6-7-12-18(17)21(19(22)14-23)25-15-16-9-4-3-5-10-16/h3-7,9-12,19,21,23H,13-15H2,1H3/t19-,21+/m0/s1
InChIKeyCFGGLYUMZFUPCF-PZJWPPBQSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one (CID 118731770) is 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one is CC#CC(=O)N1Cc2ccccc2[C@@H](OCc2ccccc2)[C@@H]1CO.
What is the InChIKey of 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one?
The InChIKey is CFGGLYUMZFUPCF-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-8-20(24)22-13-17-11-6-7-12-18(17)21(19(22)14-23)25-15-16-9-4-3-5-10-16/h3-7,9-12,19,21,23H,13-15H2,1H3/t19-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one?
1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one has a molecular weight of 335.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]but-2-yn-1-one is sourced from PubChem (CID 118731770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).