9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C24H30N2O5 — CID 167136265

IUPAC9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCCC2COCCO2)cc2n1CCc1cc(OCCCC3CC3)ccc1-2
InChIInChI=1S/C24H30N2O5/c27-24-25-23(31-11-8-20-16-28-12-13-30-20)15-22-21-6-5-19(14-18(21)7-9-26(22)24)29-10-1-2-17-3-4-17/h5-6,14-15,17,20H,1-4,7-13,16H2
InChIKeyOYPGPOXQSLDWRE-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.22
Rot. Bonds9

About 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 167136265) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID167136265
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCCC2COCCO2)cc2n1CCc1cc(OCCCC3CC3)ccc1-2
InChIInChI=1S/C24H30N2O5/c27-24-25-23(31-11-8-20-16-28-12-13-30-20)15-22-21-6-5-19(14-18(21)7-9-26(22)24)29-10-1-2-17-3-4-17/h5-6,14-15,17,20H,1-4,7-13,16H2
InChIKeyOYPGPOXQSLDWRE-UHFFFAOYSA-N
XLogP3.22
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 167136265) is 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCCC2COCCO2)cc2n1CCc1cc(OCCCC3CC3)ccc1-2.
What is the InChIKey of 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OYPGPOXQSLDWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c27-24-25-23(31-11-8-20-16-28-12-13-30-20)15-22-21-6-5-19(14-18(21)7-9-26(22)24)29-10-1-2-17-3-4-17/h5-6,14-15,17,20H,1-4,7-13,16H2.
What are the key properties of 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 426.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 167136265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).