3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid

C28H26N4O4 — CID 135983768

IUPAC3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C28H26N4O4/c33-25(34)17-23(18-6-2-1-3-7-18)31-15-12-19-16-20(10-11-21(19)27(31)35)36-24-9-4-8-22-26(24)30-28-29-13-5-14-32(22)28/h1-4,6-11,16,23H,5,12-15,17H2,(H,29,30)(H,33,34)
InChIKeyCAVAWIQAAVETHO-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.86
Rot. Bonds6

About 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid

3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid (PubChem CID 135983768) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid
PubChem CID135983768
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C28H26N4O4/c33-25(34)17-23(18-6-2-1-3-7-18)31-15-12-19-16-20(10-11-21(19)27(31)35)36-24-9-4-8-22-26(24)30-28-29-13-5-14-32(22)28/h1-4,6-11,16,23H,5,12-15,17H2,(H,29,30)(H,33,34)
InChIKeyCAVAWIQAAVETHO-UHFFFAOYSA-N
XLogP4.86
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid (CID 135983768) is 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O.
What is the InChIKey of 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid?
The InChIKey is CAVAWIQAAVETHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c33-25(34)17-23(18-6-2-1-3-7-18)31-15-12-19-16-20(10-11-21(19)27(31)35)36-24-9-4-8-22-26(24)30-28-29-13-5-14-32(22)28/h1-4,6-11,16,23H,5,12-15,17H2,(H,29,30)(H,33,34).
What are the key properties of 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid?
3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid has a molecular weight of 482.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 135983768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).