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

C13H19NO3 — CID 66794632

IUPAC4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C13H19NO3/c15-12(5-6-13(16)17)14-8-7-10-3-1-2-4-11(10)9-14/h4,10H,1-3,5-9H2,(H,16,17)
InChIKeyZTLGWTDBNMPURI-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.81
Rot. Bonds3

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

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid (PubChem CID 66794632) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
PubChem CID66794632
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C13H19NO3/c15-12(5-6-13(16)17)14-8-7-10-3-1-2-4-11(10)9-14/h4,10H,1-3,5-9H2,(H,16,17)
InChIKeyZTLGWTDBNMPURI-UHFFFAOYSA-N
XLogP1.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.81
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 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid (CID 66794632) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
The InChIKey is ZTLGWTDBNMPURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-12(5-6-13(16)17)14-8-7-10-3-1-2-4-11(10)9-14/h4,10H,1-3,5-9H2,(H,16,17).
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 66794632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).