(3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

C21H19NO4 — CID 44591691

IUPAC(3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cc2ccccc2o1
InChIInChI=1S/C21H19NO4/c1-2-11-22-19(17-12-13-7-3-6-10-16(13)26-17)18(21(24)25)14-8-4-5-9-15(14)20(22)23/h3-10,12,18-19H,2,11H2,1H3,(H,24,25)/t18-,19+/m1/s1
InChIKeyXGUTZVCDZRFSRE-MOPGFXCFSA-N
MW349.39 g/mol
LogP4.21
Rot. Bonds4

About (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591691) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591691
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cc2ccccc2o1
InChIInChI=1S/C21H19NO4/c1-2-11-22-19(17-12-13-7-3-6-10-16(13)26-17)18(21(24)25)14-8-4-5-9-15(14)20(22)23/h3-10,12,18-19H,2,11H2,1H3,(H,24,25)/t18-,19+/m1/s1
InChIKeyXGUTZVCDZRFSRE-MOPGFXCFSA-N
XLogP4.21
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591691) is (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cc2ccccc2o1.
What is the InChIKey of (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is XGUTZVCDZRFSRE-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-11-22-19(17-12-13-7-3-6-10-16(13)26-17)18(21(24)25)14-8-4-5-9-15(14)20(22)23/h3-10,12,18-19H,2,11H2,1H3,(H,24,25)/t18-,19+/m1/s1.
What are the key properties of (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1-benzofuran-2-yl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).