2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol

C24H22N4O6 — CID 130238667

IUPAC2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
SMILESOC1N=C(OC[C@@H]2COc3ncccc3O2)C=C2c3ccc(OCc4ncco4)cc3CCN21
InChIInChI=1S/C24H22N4O6/c29-24-27-21(32-12-17-13-33-23-20(34-17)2-1-6-26-23)11-19-18-4-3-16(10-15(18)5-8-28(19)24)31-14-22-25-7-9-30-22/h1-4,6-7,9-11,17,24,29H,5,8,12-14H2/t17-,24?/m1/s1
InChIKeySZHFVGXQFYTIGU-BPNWFJGMSA-N
MW462.46 g/mol
LogP2.39
Rot. Bonds5

About 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol

2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol (PubChem CID 130238667) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol.

Molecular Properties

Compound Name2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
PubChem CID130238667
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
SMILESOC1N=C(OC[C@@H]2COc3ncccc3O2)C=C2c3ccc(OCc4ncco4)cc3CCN21
InChIInChI=1S/C24H22N4O6/c29-24-27-21(32-12-17-13-33-23-20(34-17)2-1-6-26-23)11-19-18-4-3-16(10-15(18)5-8-28(19)24)31-14-22-25-7-9-30-22/h1-4,6-7,9-11,17,24,29H,5,8,12-14H2/t17-,24?/m1/s1
InChIKeySZHFVGXQFYTIGU-BPNWFJGMSA-N
XLogP2.39
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol with MolForge

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Related Compounds

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-hydroxy-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline-9-carbonitrile
CID 130238575
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
CID 130238606
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
CID 130238624
2-[[(2R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90241651
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 176557026
N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide
CID 126695143
9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242297
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(1-methylpyrazol-4-yl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242169
3-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
CID 90239965
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-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 149277733
9-(3-cyclohexa-1,5-dien-1-yl-3-hydroxyprop-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 144649161

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol?
The IUPAC name of 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol (CID 130238667) is 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol.
What is the SMILES notation for 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol?
The canonical SMILES for 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol is OC1N=C(OC[C@@H]2COc3ncccc3O2)C=C2c3ccc(OCc4ncco4)cc3CCN21.
What is the InChIKey of 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol?
The InChIKey is SZHFVGXQFYTIGU-BPNWFJGMSA-N. The full InChI is InChI=1S/C24H22N4O6/c29-24-27-21(32-12-17-13-33-23-20(34-17)2-1-6-26-23)11-19-18-4-3-16(10-15(18)5-8-28(19)24)31-14-22-25-7-9-30-22/h1-4,6-7,9-11,17,24,29H,5,8,12-14H2/t17-,24?/m1/s1.
What are the key properties of 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol?
2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol has a molecular weight of 462.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol is sourced from PubChem (CID 130238667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).