1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

C26H31NO3 — CID 163080036

IUPAC1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
SMILESCCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C26H31NO3/c1-2-30-23-14-7-6-12-21(23)25-22-13-8-9-17-26(22,29)18-19-27(25)24(28)16-15-20-10-4-3-5-11-20/h3-7,10-12,14-16,22,25,29H,2,8-9,13,17-19H2,1H3/t22-,25-,26-/m0/s1
InChIKeyIAPQJTWDFSUNMC-HRNNMHKYSA-N
MW405.54 g/mol
LogP4.99
Rot. Bonds5

About 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 163080036) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
PubChem CID163080036
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
SMILESCCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C26H31NO3/c1-2-30-23-14-7-6-12-21(23)25-22-13-8-9-17-26(22,29)18-19-27(25)24(28)16-15-20-10-4-3-5-11-20/h3-7,10-12,14-16,22,25,29H,2,8-9,13,17-19H2,1H3/t22-,25-,26-/m0/s1
InChIKeyIAPQJTWDFSUNMC-HRNNMHKYSA-N
XLogP4.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one (CID 163080036) is 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one is CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is IAPQJTWDFSUNMC-HRNNMHKYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-2-30-23-14-7-6-12-21(23)25-22-13-8-9-17-26(22,29)18-19-27(25)24(28)16-15-20-10-4-3-5-11-20/h3-7,10-12,14-16,22,25,29H,2,8-9,13,17-19H2,1H3/t22-,25-,26-/m0/s1.
What are the key properties of 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one?
1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 405.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 163080036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).