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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate

C119H114N16O26 — CID 159691754

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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate

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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate (PubChem CID 159691754) has the molecular formula C119H114N16O26 and a molecular weight of 2184.31 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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate.

Molecular Properties

• Compound Name: 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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate
• PubChem CID: 159691754
• Molecular Formula: C119H114N16O26
• Molecular Weight: 2184.31 g/mol
• Exact Mass: 2182.81
• IUPAC Name: 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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate
• SMILES: COC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc(N)n4CCCO)ccc2C1=O.COC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc(N)n4CCCO)ccc2C1=O.COC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O.O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
• InChI: InChI=1S/2C30H30N4O7.C30H28N4O6.C29H26N4O6/c2*1-38-27(36)16-23(19-6-9-24-26(15-19)40-17-39-24)33-12-10-18-14-20(7-8-21(18)29(33)37)41-25-5-2-4-22-28(25)32-30(31)34(22)11-3-13-35;1-37-27(35)16-23(19-6-9-24-26(15-19)39-17-38-24)33-13-10-18-14-20(7-8-21(18)29(33)36)40-25-5-2-4-22-28(25)32-30-31-11-3-12-34(22)30;34-26(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/h2*2,4-9,14-15,23,35H,3,10-13,16-17H2,1H3,(H2,31,32);2,4-9,14-15,23H,3,10-13,16-17H2,1H3,(H,31,32);1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35)
• InChIKey: MWMTUOOCCDRITA-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 496.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2184.31
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate?

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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate (CID 159691754) 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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate.

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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate?

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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate is COC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc(N)n4CCCO)ccc2C1=O.COC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc(N)n4CCCO)ccc2C1=O.COC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O.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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate?

The InChIKey is MWMTUOOCCDRITA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30N4O7.C30H28N4O6.C29H26N4O6/c2*1-38-27(36)16-23(19-6-9-24-26(15-19)40-17-39-24)33-12-10-18-14-20(7-8-21(18)29(33)37)41-25-5-2-4-22-28(25)32-30(31)34(22)11-3-13-35;1-37-27(35)16-23(19-6-9-24-26(15-19)39-17-38-24)33-13-10-18-14-20(7-8-21(18)29(33)36)40-25-5-2-4-22-28(25)32-30-31-11-3-12-34(22)30;34-26(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/h2*2,4-9,14-15,23,35H,3,10-13,16-17H2,1H3,(H2,31,32);2,4-9,14-15,23H,3,10-13,16-17H2,1H3,(H,31,32);1,3-8,13-14,22H,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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate?

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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate has a molecular weight of 2184.31 g/mol, XLogP of 16.91, 30 rotatable bonds, 7 hydrogen bond donors, and 37 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;bis(methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate);methyl 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]propanoate is sourced from PubChem (CID 159691754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).