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

C26H24N2O5 — CID 118731760

IUPAC(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1Cc2ccccc2[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C26H24N2O5/c29-17-24-26(33-18-20-6-2-1-3-7-20)23-9-5-4-8-21(23)16-27(24)25(30)15-12-19-10-13-22(14-11-19)28(31)32/h1-15,24,26,29H,16-18H2/b15-12+/t24-,26+/m0/s1
InChIKeyUVGCTUNSSGYMCB-JZCNTLAZSA-N
MW444.49 g/mol
LogP4.27
Rot. Bonds7

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

(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 118731760) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID118731760
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1Cc2ccccc2[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C26H24N2O5/c29-17-24-26(33-18-20-6-2-1-3-7-20)23-9-5-4-8-21(23)16-27(24)25(30)15-12-19-10-13-22(14-11-19)28(31)32/h1-15,24,26,29H,16-18H2/b15-12+/t24-,26+/m0/s1
InChIKeyUVGCTUNSSGYMCB-JZCNTLAZSA-N
XLogP4.27
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 118731760) is (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-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-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)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-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is UVGCTUNSSGYMCB-JZCNTLAZSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-17-24-26(33-18-20-6-2-1-3-7-20)23-9-5-4-8-21(23)16-27(24)25(30)15-12-19-10-13-22(14-11-19)28(31)32/h1-15,24,26,29H,16-18H2/b15-12+/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-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 444.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 118731760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).