9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C23H28N2O5 — CID 71616642

IUPAC9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2
InChIInChI=1S/C23H28N2O5/c26-23-24-22(30-15-19-14-27-9-10-28-19)12-21-20-6-5-16(11-17(20)7-8-25(21)23)13-29-18-3-1-2-4-18/h5-6,11-12,18-19H,1-4,7-10,13-15H2
InChIKeyYJRYAOMRRMQDAV-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.72
Rot. Bonds6

About 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71616642) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71616642
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2
InChIInChI=1S/C23H28N2O5/c26-23-24-22(30-15-19-14-27-9-10-28-19)12-21-20-6-5-16(11-17(20)7-8-25(21)23)13-29-18-3-1-2-4-18/h5-6,11-12,18-19H,1-4,7-10,13-15H2
InChIKeyYJRYAOMRRMQDAV-UHFFFAOYSA-N
XLogP2.72
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71616642) is 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2.
What is the InChIKey of 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is YJRYAOMRRMQDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c26-23-24-22(30-15-19-14-27-9-10-28-19)12-21-20-6-5-16(11-17(20)7-8-25(21)23)13-29-18-3-1-2-4-18/h5-6,11-12,18-19H,1-4,7-10,13-15H2.
What are the key properties of 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 412.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71616642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).