5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid

C15H19NO5 — CID 104607770

IUPAC5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C15H19NO5/c17-13(12-7-10(9-21-12)14(18)19)16-6-5-15(20)4-2-1-3-11(15)8-16/h7,9,11,20H,1-6,8H2,(H,18,19)
InChIKeyJHIZCUHVBTYZPR-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.75
Rot. Bonds2

About 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid

5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid (PubChem CID 104607770) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid
PubChem CID104607770
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C15H19NO5/c17-13(12-7-10(9-21-12)14(18)19)16-6-5-15(20)4-2-1-3-11(15)8-16/h7,9,11,20H,1-6,8H2,(H,18,19)
InChIKeyJHIZCUHVBTYZPR-UHFFFAOYSA-N
XLogP1.75
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid?
The IUPAC name of 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid (CID 104607770) is 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid is O=C(O)c1coc(C(=O)N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid?
The InChIKey is JHIZCUHVBTYZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-13(12-7-10(9-21-12)14(18)19)16-6-5-15(20)4-2-1-3-11(15)8-16/h7,9,11,20H,1-6,8H2,(H,18,19).
What are the key properties of 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid?
5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid is sourced from PubChem (CID 104607770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).