4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid

C14H16N2O3 — CID 117404896

IUPAC4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid
SMILESCOc1nccc2ccc(C(N)CCC(=O)O)cc12
InChIInChI=1S/C14H16N2O3/c1-19-14-11-8-10(12(15)4-5-13(17)18)3-2-9(11)6-7-16-14/h2-3,6-8,12H,4-5,15H2,1H3,(H,17,18)
InChIKeyQLBBTXGTQIRRNO-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.11
Rot. Bonds5

About 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid

4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid (PubChem CID 117404896) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid
PubChem CID117404896
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid
SMILESCOc1nccc2ccc(C(N)CCC(=O)O)cc12
InChIInChI=1S/C14H16N2O3/c1-19-14-11-8-10(12(15)4-5-13(17)18)3-2-9(11)6-7-16-14/h2-3,6-8,12H,4-5,15H2,1H3,(H,17,18)
InChIKeyQLBBTXGTQIRRNO-UHFFFAOYSA-N
XLogP2.11
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid?
The IUPAC name of 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid (CID 117404896) is 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid is COc1nccc2ccc(C(N)CCC(=O)O)cc12.
What is the InChIKey of 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid?
The InChIKey is QLBBTXGTQIRRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-14-11-8-10(12(15)4-5-13(17)18)3-2-9(11)6-7-16-14/h2-3,6-8,12H,4-5,15H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid?
4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid is sourced from PubChem (CID 117404896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).