(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

C19H23NO3 — CID 9296193

IUPAC(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
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H23NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h5-8,11,15-16H,1-4,9-10,12-13H2/b8-6+/t15-,16+/m0/s1
InChIKeyGQGKLWJGGRWZGN-BWVNKGDMSA-N
MW313.40 g/mol
LogP3.47
Rot. Bonds2

About (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

(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 (PubChem CID 9296193) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9296193
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(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
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H23NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h5-8,11,15-16H,1-4,9-10,12-13H2/b8-6+/t15-,16+/m0/s1
InChIKeyGQGKLWJGGRWZGN-BWVNKGDMSA-N
XLogP3.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
(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
(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
1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71782909
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccc2c(c1)OCO2)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is GQGKLWJGGRWZGN-BWVNKGDMSA-N. The full InChI is InChI=1S/C19H23NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h5-8,11,15-16H,1-4,9-10,12-13H2/b8-6+/t15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9296193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).