(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C20H27NO3 — CID 9295899

IUPAC(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1OC
InChIInChI=1S/C20H27NO3/c1-23-18-9-7-15(13-19(18)24-2)8-10-20(22)21-12-11-16-5-3-4-6-17(16)14-21/h7-10,13,16-17H,3-6,11-12,14H2,1-2H3/b10-8+/t16-,17-/m1/s1
InChIKeyGTRDZAANHGDXSA-WVDJOFFCSA-N
MW329.44 g/mol
LogP3.76
Rot. Bonds4

About (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 9295899) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID9295899
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1OC
InChIInChI=1S/C20H27NO3/c1-23-18-9-7-15(13-19(18)24-2)8-10-20(22)21-12-11-16-5-3-4-6-17(16)14-21/h7-10,13,16-17H,3-6,11-12,14H2,1-2H3/b10-8+/t16-,17-/m1/s1
InChIKeyGTRDZAANHGDXSA-WVDJOFFCSA-N
XLogP3.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 9295204
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 131702985
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 117055158
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 9295899) is (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1OC.
What is the InChIKey of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GTRDZAANHGDXSA-WVDJOFFCSA-N. The full InChI is InChI=1S/C20H27NO3/c1-23-18-9-7-15(13-19(18)24-2)8-10-20(22)21-12-11-16-5-3-4-6-17(16)14-21/h7-10,13,16-17H,3-6,11-12,14H2,1-2H3/b10-8+/t16-,17-/m1/s1.
What are the key properties of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 329.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 9295899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).