[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate

C17H23NO3 — CID 6945157

IUPAC[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H23NO3/c19-17(9-8-15-6-4-12-20-15)21-13-14-5-3-11-18-10-2-1-7-16(14)18/h4,6,8-9,12,14,16H,1-3,5,7,10-11,13H2/b9-8+/t14-,16+/m0/s1
InChIKeyNXLHVPKRTYHUOA-FNHJVCLDSA-N
MW289.37 g/mol
LogP3.10
Rot. Bonds4

About [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 6945157) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID6945157
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H23NO3/c19-17(9-8-15-6-4-12-20-15)21-13-14-5-3-11-18-10-2-1-7-16(14)18/h4,6,8-9,12,14,16H,1-3,5,7,10-11,13H2/b9-8+/t14-,16+/m0/s1
InChIKeyNXLHVPKRTYHUOA-FNHJVCLDSA-N
XLogP3.10
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate 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

[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6430133
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852426
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoate
CID 163188805
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162941671
[(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
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
2-morpholin-4-ylethyl 3-(furan-2-yl)prop-2-enoate
CID 797064

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate (CID 6945157) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)OC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is NXLHVPKRTYHUOA-FNHJVCLDSA-N. The full InChI is InChI=1S/C17H23NO3/c19-17(9-8-15-6-4-12-20-15)21-13-14-5-3-11-18-10-2-1-7-16(14)18/h4,6,8-9,12,14,16H,1-3,5,7,10-11,13H2/b9-8+/t14-,16+/m0/s1.
What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 289.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 6945157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).