2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C22H19N7O5 — CID 76684579

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3nn[nH]n3)ccc1-2
InChIInChI=1S/C22H19N7O5/c30-22-24-20(32-10-15-11-33-21-18(34-15)2-1-6-23-21)9-17-16-4-3-14(8-13(16)5-7-29(17)22)31-12-19-25-27-28-26-19/h1-4,6,8-9,15H,5,7,10-12H2,(H,25,26,27,28)
InChIKeyQPVRNUILBMSOIO-UHFFFAOYSA-N
MW461.44 g/mol
LogP1.17
Rot. Bonds6

About 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684579) has the molecular formula C22H19N7O5 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684579
Molecular FormulaC22H19N7O5
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3nn[nH]n3)ccc1-2
InChIInChI=1S/C22H19N7O5/c30-22-24-20(32-10-15-11-33-21-18(34-15)2-1-6-23-21)9-17-16-4-3-14(8-13(16)5-7-29(17)22)31-12-19-25-27-28-26-19/h1-4,6,8-9,15H,5,7,10-12H2,(H,25,26,27,28)
InChIKeyQPVRNUILBMSOIO-UHFFFAOYSA-N
XLogP1.17
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684579) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3nn[nH]n3)ccc1-2.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QPVRNUILBMSOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5/c30-22-24-20(32-10-15-11-33-21-18(34-15)2-1-6-23-21)9-17-16-4-3-14(8-13(16)5-7-29(17)22)31-12-19-25-27-28-26-19/h1-4,6,8-9,15H,5,7,10-12H2,(H,25,26,27,28).
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 461.44 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).