3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid

C29H26N4O6 — CID 135983770

IUPAC3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C29H26N4O6/c34-26(35)15-22(18-5-8-23-25(14-18)38-16-37-23)32-12-9-17-13-19(6-7-20(17)28(32)36)39-24-4-1-3-21-27(24)31-29-30-10-2-11-33(21)29/h1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35)
InChIKeyMLCFOKYQRPBDTP-UHFFFAOYSA-N
MW526.55 g/mol
LogP4.59
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid (PubChem CID 135983770) has the molecular formula C29H26N4O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid
PubChem CID135983770
Molecular FormulaC29H26N4O6
Molecular Weight526.55 g/mol
Exact Mass526.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C29H26N4O6/c34-26(35)15-22(18-5-8-23-25(14-18)38-16-37-23)32-12-9-17-13-19(6-7-20(17)28(32)36)39-24-4-1-3-21-27(24)31-29-30-10-2-11-33(21)29/h1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35)
InChIKeyMLCFOKYQRPBDTP-UHFFFAOYSA-N
XLogP4.59
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid (CID 135983770) is 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid is O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The InChIKey is MLCFOKYQRPBDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6/c34-26(35)15-22(18-5-8-23-25(14-18)38-16-37-23)32-12-9-17-13-19(6-7-20(17)28(32)36)39-24-4-1-3-21-27(24)31-29-30-10-2-11-33(21)29/h1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid has a molecular weight of 526.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 135983770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).