2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C18H23NO4 — CID 120689406

IUPAC2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC(C(=O)N1CCc2ccc(C(=O)O)cc2C1)C1CCOCC1
InChIInChI=1S/C18H23NO4/c1-12(13-5-8-23-9-6-13)17(20)19-7-4-14-2-3-15(18(21)22)10-16(14)11-19/h2-3,10,12-13H,4-9,11H2,1H3,(H,21,22)
InChIKeyGZMMZPPEVBTJID-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.33
Rot. Bonds3

About 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 120689406) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID120689406
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC(C(=O)N1CCc2ccc(C(=O)O)cc2C1)C1CCOCC1
InChIInChI=1S/C18H23NO4/c1-12(13-5-8-23-9-6-13)17(20)19-7-4-14-2-3-15(18(21)22)10-16(14)11-19/h2-3,10,12-13H,4-9,11H2,1H3,(H,21,22)
InChIKeyGZMMZPPEVBTJID-UHFFFAOYSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 138054817
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 166317438
2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114824570
2-[2-(oxolan-3-yloxy)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535137
4-[2-(oxan-4-yl)propanoylamino]benzoic acid
CID 120684653
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997282
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-(2-methyloxolane-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997295
4-[1-(oxan-4-yl)ethyl]benzoic acid
CID 115040159
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 120689406) is 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is CC(C(=O)N1CCc2ccc(C(=O)O)cc2C1)C1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is GZMMZPPEVBTJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(13-5-8-23-9-6-13)17(20)19-7-4-14-2-3-15(18(21)22)10-16(14)11-19/h2-3,10,12-13H,4-9,11H2,1H3,(H,21,22).
What are the key properties of 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 120689406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).