2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C28H26N6O5 — CID 90242173

IUPAC2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OC(C2=CC=CCC2)C2=COC=CO2)cc2n1CCc1cc(OCc3nnnn3C3CC3)ccc1-2
InChIInChI=1S/C28H26N6O5/c35-28-29-26(39-27(18-4-2-1-3-5-18)24-16-36-12-13-37-24)15-23-22-9-8-21(14-19(22)10-11-33(23)28)38-17-25-30-31-32-34(25)20-6-7-20/h1-2,4,8-9,12-16,20,27H,3,5-7,10-11,17H2
InChIKeyHFRHGRMIYABULX-UHFFFAOYSA-N
MW526.55 g/mol
LogP3.75
Rot. Bonds8

About 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 90242173) has the molecular formula C28H26N6O5 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID90242173
Molecular FormulaC28H26N6O5
Molecular Weight526.55 g/mol
Exact Mass526.20
IUPAC Name2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OC(C2=CC=CCC2)C2=COC=CO2)cc2n1CCc1cc(OCc3nnnn3C3CC3)ccc1-2
InChIInChI=1S/C28H26N6O5/c35-28-29-26(39-27(18-4-2-1-3-5-18)24-16-36-12-13-37-24)15-23-22-9-8-21(14-19(22)10-11-33(23)28)38-17-25-30-31-32-34(25)20-6-7-20/h1-2,4,8-9,12-16,20,27H,3,5-7,10-11,17H2
InChIKeyHFRHGRMIYABULX-UHFFFAOYSA-N
XLogP3.75
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-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-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 90242173) is 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OC(C2=CC=CCC2)C2=COC=CO2)cc2n1CCc1cc(OCc3nnnn3C3CC3)ccc1-2.
What is the InChIKey of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is HFRHGRMIYABULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5/c35-28-29-26(39-27(18-4-2-1-3-5-18)24-16-36-12-13-37-24)15-23-22-9-8-21(14-19(22)10-11-33(23)28)38-17-25-30-31-32-34(25)20-6-7-20/h1-2,4,8-9,12-16,20,27H,3,5-7,10-11,17H2.
What are the key properties of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 526.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-[(1-cyclopropyltetrazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 90242173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).