[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C23H26N2O3 — CID 8848316

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H26N2O3/c26-22(25-14-13-17-5-1-2-7-19(17)15-25)16-28-23(27)12-11-20-10-9-18-6-3-4-8-21(18)24-20/h3-4,6,8-12,17,19H,1-2,5,7,13-16H2/b12-11+/t17-,19+/m1/s1
InChIKeyBQFPVQQODNKNFL-CYYVBXFOSA-N
MW378.47 g/mol
LogP3.83
Rot. Bonds4

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 8848316) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID8848316
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H26N2O3/c26-22(25-14-13-17-5-1-2-7-19(17)15-25)16-28-23(27)12-11-20-10-9-18-6-3-4-8-21(18)24-20/h3-4,6,8-12,17,19H,1-2,5,7,13-16H2/b12-11+/t17-,19+/m1/s1
InChIKeyBQFPVQQODNKNFL-CYYVBXFOSA-N
XLogP3.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 8848316) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is O=C(/C=C/c1ccc2ccccc2n1)OCC(=O)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is BQFPVQQODNKNFL-CYYVBXFOSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22(25-14-13-17-5-1-2-7-19(17)15-25)16-28-23(27)12-11-20-10-9-18-6-3-4-8-21(18)24-20/h3-4,6,8-12,17,19H,1-2,5,7,13-16H2/b12-11+/t17-,19+/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 8848316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).