2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one

C24H27N3O6 — CID 118609950

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCCc1nc(COc2ccc3c(c2)CCn2c-3c(C)c(OCC3COCCO3)cc2=O)no1
InChIInChI=1S/C24H27N3O6/c1-3-22-25-21(26-33-22)14-31-17-4-5-19-16(10-17)6-7-27-23(28)11-20(15(2)24(19)27)32-13-18-12-29-8-9-30-18/h4-5,10-11,18H,3,6-9,12-14H2,1-2H3
InChIKeyLRLCNESNJQQURL-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.70
Rot. Bonds7

About 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one

2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one (PubChem CID 118609950) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
PubChem CID118609950
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCCc1nc(COc2ccc3c(c2)CCn2c-3c(C)c(OCC3COCCO3)cc2=O)no1
InChIInChI=1S/C24H27N3O6/c1-3-22-25-21(26-33-22)14-31-17-4-5-19-16(10-17)6-7-27-23(28)11-20(15(2)24(19)27)32-13-18-12-29-8-9-30-18/h4-5,10-11,18H,3,6-9,12-14H2,1-2H3
InChIKeyLRLCNESNJQQURL-UHFFFAOYSA-N
XLogP2.70
TPSA97.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one (CID 118609950) is 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one is CCc1nc(COc2ccc3c(c2)CCn2c-3c(C)c(OCC3COCCO3)cc2=O)no1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
The InChIKey is LRLCNESNJQQURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-3-22-25-21(26-33-22)14-31-17-4-5-19-16(10-17)6-7-27-23(28)11-20(15(2)24(19)27)32-13-18-12-29-8-9-30-18/h4-5,10-11,18H,3,6-9,12-14H2,1-2H3.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one has a molecular weight of 453.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one is sourced from PubChem (CID 118609950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).