(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one

C26H25NO3 — CID 118731756

IUPAC(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1Cc2ccccc2[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C26H25NO3/c28-18-24-26(30-19-21-11-5-2-6-12-21)23-14-8-7-13-22(23)17-27(24)25(29)16-15-20-9-3-1-4-10-20/h1-16,24,26,28H,17-19H2/b16-15+/t24-,26+/m0/s1
InChIKeyRAEXNYKHRYPKBE-TXZXEOSYSA-N
MW399.49 g/mol
LogP4.36
Rot. Bonds6

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

(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 118731756) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
PubChem CID118731756
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1Cc2ccccc2[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C26H25NO3/c28-18-24-26(30-19-21-11-5-2-6-12-21)23-14-8-7-13-22(23)17-27(24)25(29)16-15-20-9-3-1-4-10-20/h1-16,24,26,28H,17-19H2/b16-15+/t24-,26+/m0/s1
InChIKeyRAEXNYKHRYPKBE-TXZXEOSYSA-N
XLogP4.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one (CID 118731756) is (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1Cc2ccccc2[C@@H](OCc2ccccc2)[C@@H]1CO.
What is the InChIKey of (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RAEXNYKHRYPKBE-TXZXEOSYSA-N. The full InChI is InChI=1S/C26H25NO3/c28-18-24-26(30-19-21-11-5-2-6-12-21)23-14-8-7-13-22(23)17-27(24)25(29)16-15-20-9-3-1-4-10-20/h1-16,24,26,28H,17-19H2/b16-15+/t24-,26+/m0/s1.
What are the key properties of (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 399.49 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 118731756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).