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

C18H23NO2 — CID 11862558

IUPAC1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C18H23NO2/c20-17(10-9-15-6-2-1-3-7-15)19-13-12-18(21)11-5-4-8-16(18)14-19/h1-3,6-7,9-10,16,21H,4-5,8,11-14H2/t16-,18-/m1/s1
InChIKeyRREQTQKYFINONH-SJLPKXTDSA-N
MW285.39 g/mol
LogP2.85
Rot. Bonds2

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

1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 11862558) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
PubChem CID11862558
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C18H23NO2/c20-17(10-9-15-6-2-1-3-7-15)19-13-12-18(21)11-5-4-8-16(18)14-19/h1-3,6-7,9-10,16,21H,4-5,8,11-14H2/t16-,18-/m1/s1
InChIKeyRREQTQKYFINONH-SJLPKXTDSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 71966098
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 81099528
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
(4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 119073709
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506
(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 124875603
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(furan-2-yl)methanone
CID 81097623
(4R,5S)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
CID 96544216

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one (CID 11862558) is 1-[(4aR,8aR)-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-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)N1CC[C@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RREQTQKYFINONH-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H23NO2/c20-17(10-9-15-6-2-1-3-7-15)19-13-12-18(21)11-5-4-8-16(18)14-19/h1-3,6-7,9-10,16,21H,4-5,8,11-14H2/t16-,18-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one?
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 285.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 11862558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).