[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate

C18H20N2O6S — CID 118875305

IUPAC[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIInChI=1S/C18H20N2O6S/c1-27(22,23)26-13-4-5-15-12(9-13)6-7-20-16(15)10-17(19-18(20)21)25-11-14-3-2-8-24-14/h4-5,9-10,14H,2-3,6-8,11H2,1H3
InChIKeyNAVSJABUTIOZED-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.36
Rot. Bonds5

About [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate

[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate (PubChem CID 118875305) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate.

Molecular Properties

Compound Name[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate
PubChem CID118875305
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIInChI=1S/C18H20N2O6S/c1-27(22,23)26-13-4-5-15-12(9-13)6-7-20-16(15)10-17(19-18(20)21)25-11-14-3-2-8-24-14/h4-5,9-10,14H,2-3,6-8,11H2,1H3
InChIKeyNAVSJABUTIOZED-UHFFFAOYSA-N
XLogP1.36
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate?
The IUPAC name of [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate (CID 118875305) is [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate.
What is the SMILES notation for [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate?
The canonical SMILES for [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O.
What is the InChIKey of [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate?
The InChIKey is NAVSJABUTIOZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-27(22,23)26-13-4-5-15-12(9-13)6-7-20-16(15)10-17(19-18(20)21)25-11-14-3-2-8-24-14/h4-5,9-10,14H,2-3,6-8,11H2,1H3.
What are the key properties of [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate?
[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate has a molecular weight of 392.43 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate is sourced from PubChem (CID 118875305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).