1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one

C22H21NO2 — CID 90992795

IUPAC1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one
SMILESO=C1CCC2(CC1)Cc1ccccc1C(CC(=O)c1ccccc1)=N2
InChIInChI=1S/C22H21NO2/c24-18-10-12-22(13-11-18)15-17-8-4-5-9-19(17)20(23-22)14-21(25)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyWUWFDTIAJCHMCP-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.19
Rot. Bonds3

About 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one

1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one (PubChem CID 90992795) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one.

Molecular Properties

Compound Name1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one
PubChem CID90992795
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one
SMILESO=C1CCC2(CC1)Cc1ccccc1C(CC(=O)c1ccccc1)=N2
InChIInChI=1S/C22H21NO2/c24-18-10-12-22(13-11-18)15-17-8-4-5-9-19(17)20(23-22)14-21(25)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyWUWFDTIAJCHMCP-UHFFFAOYSA-N
XLogP4.19
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
1-Acetyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135423664
N-[(2-methylphenyl)(phenyl)methylene]benzamide
CID 4197856
16-Azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
CID 5242334
2-(1-Oxo-4-propan-2-yliminonaphthalen-2-yl)-4-propan-2-yliminonaphthalen-1-one
CID 44465701
2-(1-Oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
CID 46180669
10-Phenyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2856914
2'-Oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one
CID 3075494
1-Acetyl-4-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135477211
2',5',5'-Trimethyl-4',5'-dihydro-4h-spiro[naphthalene-1,3'-pyrrol]-4-one
CID 3964479

Frequently Asked Questions

What is the IUPAC name of 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one?
The IUPAC name of 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one (CID 90992795) is 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one.
What is the SMILES notation for 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one?
The canonical SMILES for 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one is O=C1CCC2(CC1)Cc1ccccc1C(CC(=O)c1ccccc1)=N2.
What is the InChIKey of 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one?
The InChIKey is WUWFDTIAJCHMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c24-18-10-12-22(13-11-18)15-17-8-4-5-9-19(17)20(23-22)14-21(25)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one?
1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one has a molecular weight of 331.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one is sourced from PubChem (CID 90992795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).