(E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

C28H28N2O3 — CID 21355690

IUPAC(E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C28H28N2O3/c31-25-11-12-26-23(20-25)14-15-30(24-4-2-1-3-5-24)28(26)22-9-6-21(7-10-22)8-13-27(32)29-16-18-33-19-17-29/h1-13,20,28,31H,14-19H2/b13-8+
InChIKeyNFAPLEMEIUJIEM-MDWZMJQESA-N
MW440.54 g/mol
LogP4.42
Rot. Bonds4

About (E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 21355690) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is (E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID21355690
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name(E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C28H28N2O3/c31-25-11-12-26-23(20-25)14-15-30(24-4-2-1-3-5-24)28(26)22-9-6-21(7-10-22)8-13-27(32)29-16-18-33-19-17-29/h1-13,20,28,31H,14-19H2/b13-8+
InChIKeyNFAPLEMEIUJIEM-MDWZMJQESA-N
XLogP4.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 21355690) is (E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccccc2)cc1)N1CCOCC1.
What is the InChIKey of (E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is NFAPLEMEIUJIEM-MDWZMJQESA-N. The full InChI is InChI=1S/C28H28N2O3/c31-25-11-12-26-23(20-25)14-15-30(24-4-2-1-3-5-24)28(26)22-9-6-21(7-10-22)8-13-27(32)29-16-18-33-19-17-29/h1-13,20,28,31H,14-19H2/b13-8+.
What are the key properties of (E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 440.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(6-hydroxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 21355690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).