3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid

C18H24N4O4 — CID 10689869

IUPAC3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIInChI=1S/C18H24N4O4/c23-16(20-5-3-17(24)25)12-22-8-4-13-1-2-14(11-15(13)18(22)26)21-9-6-19-7-10-21/h1-2,11,19H,3-10,12H2,(H,20,23)(H,24,25)
InChIKeyFVVIYCWJVVNTPI-UHFFFAOYSA-N
MW360.41 g/mol
LogP-0.31
Rot. Bonds6

About 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid

3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid (PubChem CID 10689869) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
PubChem CID10689869
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIInChI=1S/C18H24N4O4/c23-16(20-5-3-17(24)25)12-22-8-4-13-1-2-14(11-15(13)18(22)26)21-9-6-19-7-10-21/h1-2,11,19H,3-10,12H2,(H,20,23)(H,24,25)
InChIKeyFVVIYCWJVVNTPI-UHFFFAOYSA-N
XLogP-0.31
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid (CID 10689869) is 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O.
What is the InChIKey of 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
The InChIKey is FVVIYCWJVVNTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c23-16(20-5-3-17(24)25)12-22-8-4-13-1-2-14(11-15(13)18(22)26)21-9-6-19-7-10-21/h1-2,11,19H,3-10,12H2,(H,20,23)(H,24,25).
What are the key properties of 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid has a molecular weight of 360.41 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 10689869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).