(3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C16H20INO2 — CID 142695696

IUPAC(3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCOc1ccc([C@H]2CCC[C@@H]3CC[C@@H](I)C(=O)N32)cc1
InChIInChI=1S/C16H20INO2/c1-20-13-8-5-11(6-9-13)15-4-2-3-12-7-10-14(17)16(19)18(12)15/h5-6,8-9,12,14-15H,2-4,7,10H2,1H3/t12-,14-,15-/m1/s1
InChIKeySCSQHDJYBVZETR-BPLDGKMQSA-N
MW385.25 g/mol
LogP3.71
Rot. Bonds2

About (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 142695696) has the molecular formula C16H20INO2 and a molecular weight of 385.25 g/mol. Its IUPAC name is (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID142695696
Molecular FormulaC16H20INO2
Molecular Weight385.25 g/mol
Exact Mass385.05
IUPAC Name(3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCOc1ccc([C@H]2CCC[C@@H]3CC[C@@H](I)C(=O)N32)cc1
InChIInChI=1S/C16H20INO2/c1-20-13-8-5-11(6-9-13)15-4-2-3-12-7-10-14(17)16(19)18(12)15/h5-6,8-9,12,14-15H,2-4,7,10H2,1H3/t12-,14-,15-/m1/s1
InChIKeySCSQHDJYBVZETR-BPLDGKMQSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,8aR)-3-(4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036125
[(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium
CID 69286118
1-cycloheptyl-4-cyclohexyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 3401054
(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085
2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one
CID 14047057
3-cycloheptyl-2-(4-methoxyphenyl)imidazolidin-4-one
CID 83246732
3-cyclohexyl-2-(4-methoxyphenyl)imidazolidin-4-one
CID 83242702
(1R,5R)-8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 98116144
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate
CID 69070572
4-(4-methoxyphenyl)-1,3-dimethylimidazolidin-2-one
CID 116982870
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 142695696) is (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is COc1ccc([C@H]2CCC[C@@H]3CC[C@@H](I)C(=O)N32)cc1.
What is the InChIKey of (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is SCSQHDJYBVZETR-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H20INO2/c1-20-13-8-5-11(6-9-13)15-4-2-3-12-7-10-14(17)16(19)18(12)15/h5-6,8-9,12,14-15H,2-4,7,10H2,1H3/t12-,14-,15-/m1/s1.
What are the key properties of (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 385.25 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9aR)-3-iodo-6-(4-methoxyphenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 142695696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).