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

C21H18N4O4 — CID 130238575

IUPAC2-(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
SMILESN#Cc1ccc2c(c1)CCN1C2=CC(OCC2COc3ncccc3O2)=NC1O
InChIInChI=1S/C21H18N4O4/c22-10-13-3-4-16-14(8-13)5-7-25-17(16)9-19(24-21(25)26)27-11-15-12-28-20-18(29-15)2-1-6-23-20/h1-4,6,8-9,15,21,26H,5,7,11-12H2
InChIKeyZRBCBJSNXNWPEL-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.70
Rot. Bonds2

About 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

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 (PubChem CID 130238575) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID130238575
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name2-(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
SMILESN#Cc1ccc2c(c1)CCN1C2=CC(OCC2COc3ncccc3O2)=NC1O
InChIInChI=1S/C21H18N4O4/c22-10-13-3-4-16-14(8-13)5-7-25-17(16)9-19(24-21(25)26)27-11-15-12-28-20-18(29-15)2-1-6-23-20/h1-4,6,8-9,15,21,26H,5,7,11-12H2
InChIKeyZRBCBJSNXNWPEL-UHFFFAOYSA-N
XLogP1.70
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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
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
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-(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
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
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
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
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123645698

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc2c(c1)CCN1C2=CC(OCC2COc3ncccc3O2)=NC1O.
What is the InChIKey of 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?
The InChIKey is ZRBCBJSNXNWPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c22-10-13-3-4-16-14(8-13)5-7-25-17(16)9-19(24-21(25)26)27-11-15-12-28-20-18(29-15)2-1-6-23-20/h1-4,6,8-9,15,21,26H,5,7,11-12H2.
What are the key properties of 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?
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 has a molecular weight of 390.40 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 8 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)-4-hydroxy-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline-9-carbonitrile is sourced from PubChem (CID 130238575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).