2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid

C19H26N2O4 — CID 10783789

IUPAC2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1CCc2cc(OCCCC3CCNCC3)ccc2C1=O
InChIInChI=1S/C19H26N2O4/c22-18(23)13-21-10-7-15-12-16(3-4-17(15)19(21)24)25-11-1-2-14-5-8-20-9-6-14/h3-4,12,14,20H,1-2,5-11,13H2,(H,22,23)
InChIKeyDMGYSHTZCCWVML-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.93
Rot. Bonds7

About 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid

2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid (PubChem CID 10783789) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid
PubChem CID10783789
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1CCc2cc(OCCCC3CCNCC3)ccc2C1=O
InChIInChI=1S/C19H26N2O4/c22-18(23)13-21-10-7-15-12-16(3-4-17(15)19(21)24)25-11-1-2-14-5-8-20-9-6-14/h3-4,12,14,20H,1-2,5-11,13H2,(H,22,23)
InChIKeyDMGYSHTZCCWVML-UHFFFAOYSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid (CID 10783789) is 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid is O=C(O)CN1CCc2cc(OCCCC3CCNCC3)ccc2C1=O.
What is the InChIKey of 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid?
The InChIKey is DMGYSHTZCCWVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-18(23)13-21-10-7-15-12-16(3-4-17(15)19(21)24)25-11-1-2-14-5-8-20-9-6-14/h3-4,12,14,20H,1-2,5-11,13H2,(H,22,23).
What are the key properties of 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid?
2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 10783789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).