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

C26H25N3O5 — CID 90242390

IUPAC2-(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
SMILESCCCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIInChI=1S/C26H25N3O5/c1-2-4-19(30)8-6-17-7-9-21-18(13-17)10-12-29-22(21)14-24(28-26(29)31)32-15-20-16-33-25-23(34-20)5-3-11-27-25/h3,5,7,9,11,13-14,19-20,30H,2,4,10,12,15-16H2,1H3
InChIKeyKMAOEZXABAUJEV-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.59
Rot. Bonds5

About 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

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 (PubChem CID 90242390) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID90242390
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name2-(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
SMILESCCCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIInChI=1S/C26H25N3O5/c1-2-4-19(30)8-6-17-7-9-21-18(13-17)10-12-29-22(21)14-24(28-26(29)31)32-15-20-16-33-25-23(34-20)5-3-11-27-25/h3,5,7,9,11,13-14,19-20,30H,2,4,10,12,15-16H2,1H3
InChIKeyKMAOEZXABAUJEV-UHFFFAOYSA-N
XLogP2.59
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-(3-hydroxyhex-1-ynyl)-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-(3-hydroxyhex-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 90242390) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O.
What is the InChIKey of 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?
The InChIKey is KMAOEZXABAUJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-2-4-19(30)8-6-17-7-9-21-18(13-17)10-12-29-22(21)14-24(28-26(29)31)32-15-20-16-33-25-23(34-20)5-3-11-27-25/h3,5,7,9,11,13-14,19-20,30H,2,4,10,12,15-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 459.50 g/mol, XLogP of 2.59, 5 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)-9-(3-hydroxyhex-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 90242390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).