3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid

C18H25NO2 — CID 63066913

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1CCC2CCCCC2C1
InChIInChI=1S/C18H25NO2/c20-18(21)12-17(15-7-2-1-3-8-15)19-11-10-14-6-4-5-9-16(14)13-19/h1-3,7-8,14,16-17H,4-6,9-13H2,(H,20,21)
InChIKeyNBRRQCOSDHHNEK-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.71
Rot. Bonds4

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid (PubChem CID 63066913) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid
PubChem CID63066913
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1CCC2CCCCC2C1
InChIInChI=1S/C18H25NO2/c20-18(21)12-17(15-7-2-1-3-8-15)19-11-10-14-6-4-5-9-16(14)13-19/h1-3,7-8,14,16-17H,4-6,9-13H2,(H,20,21)
InChIKeyNBRRQCOSDHHNEK-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid with MolForge

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Related Compounds

3-(3-methylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63068810
(2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 98752121
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 63067293
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid
CID 22022330
3-phenyl-3-(3-propylazetidin-1-yl)propanoic acid
CID 79687883
N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide
CID 11938692
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-phenylpropanimidamide
CID 115560125
3-(2-ethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 55147079
(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 61156147
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione
CID 66794445
3-(2-azaspiro[3.5]nonan-2-yl)-3-phenylpropanoic acid
CID 79687147

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid (CID 63066913) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid?
The InChIKey is NBRRQCOSDHHNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c20-18(21)12-17(15-7-2-1-3-8-15)19-11-10-14-6-4-5-9-16(14)13-19/h1-3,7-8,14,16-17H,4-6,9-13H2,(H,20,21).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 63066913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).