2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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

C62H69F3N6O17S — CID 159268667

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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
SMILESCCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O.CCC(O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O.O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OS(=O)(=O)C(F)(F)F)ccc1-2
InChIInChI=1S/C22H28N2O5.C22H24N2O5.C18H17F3N2O7S/c2*1-2-17(25)5-3-15-4-6-19-16(11-15)7-8-24-20(19)12-21(23-22(24)26)29-14-18-13-27-9-10-28-18;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/h4,6,11-12,17-18,25H,2-3,5,7-10,13-14H2,1H3;4,6,11-12,17-18,25H,2,7-10,13-14H2,1H3;1-2,7-8,13H,3-6,9-10H2/t2*17?,18-;13-/m000/s1
InChIKeyKXKUKKRTNIYKPV-IYHJBCNOSA-N
MW1259.32 g/mol
LogP4.84
Rot. Bonds16

About 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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 159268667) has the molecular formula C62H69F3N6O17S and a molecular weight of 1259.32 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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 Name2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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 CID159268667
Molecular FormulaC62H69F3N6O17S
Molecular Weight1259.32 g/mol
Exact Mass1258.44
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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
SMILESCCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O.CCC(O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O.O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OS(=O)(=O)C(F)(F)F)ccc1-2
InChIInChI=1S/C22H28N2O5.C22H24N2O5.C18H17F3N2O7S/c2*1-2-17(25)5-3-15-4-6-19-16(11-15)7-8-24-20(19)12-21(23-22(24)26)29-14-18-13-27-9-10-28-18;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/h4,6,11-12,17-18,25H,2-3,5,7-10,13-14H2,1H3;4,6,11-12,17-18,25H,2,7-10,13-14H2,1H3;1-2,7-8,13H,3-6,9-10H2/t2*17?,18-;13-/m000/s1
InChIKeyKXKUKKRTNIYKPV-IYHJBCNOSA-N
XLogP4.84
TPSA271.57 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.32
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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'}

Analyze 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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 with MolForge

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Related Compounds

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
9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617444
2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 147767751
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(2-methoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616974
9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616165
9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616642
2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 163553752
2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 163491913
2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617445
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxyhex-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242390
2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 175340466
9-(2,6-dimethoxy-3-pyridinyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71615920

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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 159268667) is 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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 CCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O.CCC(O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O.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-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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 KXKUKKRTNIYKPV-IYHJBCNOSA-N. The full InChI is InChI=1S/C22H28N2O5.C22H24N2O5.C18H17F3N2O7S/c2*1-2-17(25)5-3-15-4-6-19-16(11-15)7-8-24-20(19)12-21(23-22(24)26)29-14-18-13-27-9-10-28-18;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/h4,6,11-12,17-18,25H,2-3,5,7-10,13-14H2,1H3;4,6,11-12,17-18,25H,2,7-10,13-14H2,1H3;1-2,7-8,13H,3-6,9-10H2/t2*17?,18-;13-/m000/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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 1259.32 g/mol, XLogP of 4.84, 16 rotatable bonds, 2 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-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-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 159268667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).