2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C21H21NO5 — CID 119213044

IUPAC2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(=O)c1cccc(OC(C)C(=O)N2CCc3ccccc3C2C(=O)O)c1
InChIInChI=1S/C21H21NO5/c1-13(23)16-7-5-8-17(12-16)27-14(2)20(24)22-11-10-15-6-3-4-9-18(15)19(22)21(25)26/h3-9,12,14,19H,10-11H2,1-2H3,(H,25,26)
InChIKeyJHNRHJSKZIGGIJ-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119213044) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119213044
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(=O)c1cccc(OC(C)C(=O)N2CCc3ccccc3C2C(=O)O)c1
InChIInChI=1S/C21H21NO5/c1-13(23)16-7-5-8-17(12-16)27-14(2)20(24)22-11-10-15-6-3-4-9-18(15)19(22)21(25)26/h3-9,12,14,19H,10-11H2,1-2H3,(H,25,26)
InChIKeyJHNRHJSKZIGGIJ-UHFFFAOYSA-N
XLogP2.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120520980
2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 116677501
2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119631303
2-(3-acetylphenoxy)-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]propan-1-one
CID 122151886
2-(3-acetylphenoxy)-1-[2-(aminomethyl)piperidin-1-yl]propan-1-one
CID 119466539
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
(2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
CID 95139796
2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212952
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678358
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119213044) is 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(=O)c1cccc(OC(C)C(=O)N2CCc3ccccc3C2C(=O)O)c1.
What is the InChIKey of 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is JHNRHJSKZIGGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13(23)16-7-5-8-17(12-16)27-14(2)20(24)22-11-10-15-6-3-4-9-18(15)19(22)21(25)26/h3-9,12,14,19H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119213044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).