(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one

C25H29NO3 — CID 175887451

IUPAC(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCC2CCCN3CCCCC23)cc1O
InChIInChI=1S/C25H29NO3/c27-24(14-11-19-7-2-1-3-8-19)22-13-12-21(17-25(22)28)29-18-20-9-6-16-26-15-5-4-10-23(20)26/h1-3,7-8,11-14,17,20,23,28H,4-6,9-10,15-16,18H2/b14-11+
InChIKeyCHSFQAKTONZUHL-SDNWHVSQSA-N
MW391.51 g/mol
LogP4.93
Rot. Bonds6

About (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one (PubChem CID 175887451) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
PubChem CID175887451
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCC2CCCN3CCCCC23)cc1O
InChIInChI=1S/C25H29NO3/c27-24(14-11-19-7-2-1-3-8-19)22-13-12-21(17-25(22)28)29-18-20-9-6-16-26-15-5-4-10-23(20)26/h1-3,7-8,11-14,17,20,23,28H,4-6,9-10,15-16,18H2/b14-11+
InChIKeyCHSFQAKTONZUHL-SDNWHVSQSA-N
XLogP4.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde
CID 11917394
(E)-1-(2-hydroxy-4-prop-2-ynoxyphenyl)-3-phenylprop-2-en-1-one
CID 118737996
[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6430133
ethane;(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 163381454
(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 155564123
(E)-1-[4-[4-(4-benzylpiperidin-1-yl)butoxy]-2-hydroxyphenyl]-3-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]prop-2-en-1-one
CID 155536307
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate
CID 171146657
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate
CID 71964207
1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one
CID 168806042
3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline
CID 1273198
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one (CID 175887451) is (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(OCC2CCCN3CCCCC23)cc1O.
What is the InChIKey of (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one?
The InChIKey is CHSFQAKTONZUHL-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H29NO3/c27-24(14-11-19-7-2-1-3-8-19)22-13-12-21(17-25(22)28)29-18-20-9-6-16-26-15-5-4-10-23(20)26/h1-3,7-8,11-14,17,20,23,28H,4-6,9-10,15-16,18H2/b14-11+.
What are the key properties of (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one has a molecular weight of 391.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 175887451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).