2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone

C22H23NO2 — CID 91402568

IUPAC2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone
SMILESO=C(CC1=NC2(CCC(O)CC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C22H23NO2/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/h1-9,18,24H,10-15H2
InChIKeyFHONOOLLPOXXPJ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.98
Rot. Bonds3

About 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone

2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone (PubChem CID 91402568) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone
PubChem CID91402568
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone
SMILESO=C(CC1=NC2(CCC(O)CC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C22H23NO2/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/h1-9,18,24H,10-15H2
InChIKeyFHONOOLLPOXXPJ-UHFFFAOYSA-N
XLogP3.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzoyl-3,3-pentamethylene-3,4-dihydro-isoquinoline
CID 129761851
[4-(3,3-dimethyl-4H-isoquinolin-1-yl)oxan-4-yl]-phenylmethanone
CID 60038562
2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90789414
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(hydroxymethyl)phenyl]ethanone
CID 90919788
1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone
CID 90951302
1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid
CID 90971150
1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-one
CID 90992795
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone
CID 91076200
2-[6-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone
CID 91077911
1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone
CID 91166077
2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone
CID 91235208
ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one
CID 143633540

Frequently Asked Questions

What is the IUPAC name of 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone (CID 91402568) is 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone is O=C(CC1=NC2(CCC(O)CC2)Cc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone?
The InChIKey is FHONOOLLPOXXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/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/h1-9,18,24H,10-15H2.
What are the key properties of 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone?
2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone has a molecular weight of 333.43 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone is sourced from PubChem (CID 91402568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).