2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H23NO4 — CID 119195987

IUPAC2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1CCC(CCC(=O)N2Cc3ccccc3CC2C(=O)O)O1
InChIInChI=1S/C18H23NO4/c1-12-6-7-15(23-12)8-9-17(20)19-11-14-5-3-2-4-13(14)10-16(19)18(21)22/h2-5,12,15-16H,6-11H2,1H3,(H,21,22)
InChIKeyBIVILSWACFQPQV-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.37
Rot. Bonds4

About 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195987) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195987
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1CCC(CCC(=O)N2Cc3ccccc3CC2C(=O)O)O1
InChIInChI=1S/C18H23NO4/c1-12-6-7-15(23-12)8-9-17(20)19-11-14-5-3-2-4-13(14)10-16(19)18(21)22/h2-5,12,15-16H,6-11H2,1H3,(H,21,22)
InChIKeyBIVILSWACFQPQV-UHFFFAOYSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125119871
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
(3S)-4-[3-[(2S,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
CID 125153950
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302
(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132973
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195987) is 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC1CCC(CCC(=O)N2Cc3ccccc3CC2C(=O)O)O1.
What is the InChIKey of 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BIVILSWACFQPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-6-7-15(23-12)8-9-17(20)19-11-14-5-3-2-4-13(14)10-16(19)18(21)22/h2-5,12,15-16H,6-11H2,1H3,(H,21,22).
What are the key properties of 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).