2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate

C59H59F3N6O17S — CID 159328939

About 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate

2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate (PubChem CID 159328939) has the molecular formula C59H59F3N6O17S and a molecular weight of 1213.21 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate
• PubChem CID: 159328939
• Molecular Formula: C59H59F3N6O17S
• Molecular Weight: 1213.21 g/mol
• Exact Mass: 1212.36
• IUPAC Name: 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate
• SMILES: COCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O.O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCO)ccc1-2.O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OS(=O)(=O)C(F)(F)F)ccc1-2
• InChI: InChI=1S/C21H22N2O5.C20H20N2O5.C18H17F3N2O7S/c1-25-8-2-3-15-4-5-18-16(11-15)6-7-23-19(18)12-20(22-21(23)24)28-14-17-13-26-9-10-27-17;23-7-1-2-14-3-4-17-15(10-14)5-6-22-18(17)11-19(21-20(22)24)27-13-16-12-25-8-9-26-16;19-18(20,21)31(25,26)30-12-1-2-14-11(7-12)3-4-23-15(14)8-16(22-17(23)24)29-10-13-9-27-5-6-28-13/h4-5,11-12,17H,6-10,13-14H2,1H3;3-4,10-11,16,23H,5-9,12-13H2;1-2,7-8,13H,3-6,9-10H2/t17-;16-;13-/m000/s1
• InChIKey: LESNPAMJDOXEIW-AMABGYFJSA-N
• XLogP: 3.35
• TPSA: 260.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.21
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate?

The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate (CID 159328939) is 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate.

What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate?

The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate is COCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O.O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCO)ccc1-2.O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OS(=O)(=O)C(F)(F)F)ccc1-2.

What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate?

The InChIKey is LESNPAMJDOXEIW-AMABGYFJSA-N. The full InChI is InChI=1S/C21H22N2O5.C20H20N2O5.C18H17F3N2O7S/c1-25-8-2-3-15-4-5-18-16(11-15)6-7-23-19(18)12-20(22-21(23)24)28-14-17-13-26-9-10-27-17;23-7-1-2-14-3-4-17-15(10-14)5-6-22-18(17)11-19(21-20(22)24)27-13-16-12-25-8-9-26-16;19-18(20,21)31(25,26)30-12-1-2-14-11(7-12)3-4-23-15(14)8-16(22-17(23)24)29-10-13-9-27-5-6-28-13/h4-5,11-12,17H,6-10,13-14H2,1H3;3-4,10-11,16,23H,5-9,12-13H2;1-2,7-8,13H,3-6,9-10H2/t17-;16-;13-/m000/s1.

What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate?

2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate has a molecular weight of 1213.21 g/mol, XLogP of 3.35, 12 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159328939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).