5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid

C14H21NO3 — CID 66794440

IUPAC5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C14H21NO3/c16-13(6-3-7-14(17)18)15-9-8-11-4-1-2-5-12(11)10-15/h5,11H,1-4,6-10H2,(H,17,18)
InChIKeyHYXVJUOUZWERGD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds4

About 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid

5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid (PubChem CID 66794440) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
PubChem CID66794440
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C14H21NO3/c16-13(6-3-7-14(17)18)15-9-8-11-4-1-2-5-12(11)10-15/h5,11H,1-4,6-10H2,(H,17,18)
InChIKeyHYXVJUOUZWERGD-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid (CID 66794440) is 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
The InChIKey is HYXVJUOUZWERGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13(6-3-7-14(17)18)15-9-8-11-4-1-2-5-12(11)10-15/h5,11H,1-4,6-10H2,(H,17,18).
What are the key properties of 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66794440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).