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

C23H23NO3 — CID 90971150

IUPAC1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(CC1=NC2(CCC(C(=O)O)CC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C23H23NO3/c25-21(16-6-2-1-3-7-16)14-20-19-9-5-4-8-18(19)15-23(24-20)12-10-17(11-13-23)22(26)27/h1-9,17H,10-15H2,(H,26,27)
InChIKeyLTEJYMCDHUMEPX-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.32
Rot. Bonds4

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

1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 90971150) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID90971150
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(CC1=NC2(CCC(C(=O)O)CC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C23H23NO3/c25-21(16-6-2-1-3-7-16)14-20-19-9-5-4-8-18(19)15-23(24-20)12-10-17(11-13-23)22(26)27/h1-9,17H,10-15H2,(H,26,27)
InChIKeyLTEJYMCDHUMEPX-UHFFFAOYSA-N
XLogP4.32
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid
CID 90724980
(3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate
CID 90799778
ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate
CID 90862354
4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid
CID 90965076
3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carboxylic acid
CID 91075811
2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone
CID 91402568
3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid
CID 91485949
1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6-carboxylic acid
CID 91498054
Methyl 2-[3,4-dihydroisoquinolin-1-yl(phenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoate
CID 12506927

Frequently Asked Questions

What is the IUPAC name of 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid (CID 90971150) is 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid is O=C(CC1=NC2(CCC(C(=O)O)CC2)Cc2ccccc21)c1ccccc1.
What is the InChIKey of 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is LTEJYMCDHUMEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c25-21(16-6-2-1-3-7-16)14-20-19-9-5-4-8-18(19)15-23(24-20)12-10-17(11-13-23)22(26)27/h1-9,17H,10-15H2,(H,26,27).
What are the key properties of 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid?
1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 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'-carboxylic acid is sourced from PubChem (CID 90971150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).