methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate

C26H34N2O7 — CID 73402989

IUPACmethyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(OC2=COC3C(CCC4OCN(CCCN5CCOCC5)CC43)C2=O)cc1
InChIInChI=1S/C26H34N2O7/c1-31-26(30)18-3-5-19(6-4-18)35-23-16-33-25-20(24(23)29)7-8-22-21(25)15-28(17-34-22)10-2-9-27-11-13-32-14-12-27/h3-6,16,20-22,25H,2,7-15,17H2,1H3
InChIKeyYVGYYWPKGZCJKQ-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.07
Rot. Bonds7

About methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate

methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate (PubChem CID 73402989) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate
PubChem CID73402989
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Namemethyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(OC2=COC3C(CCC4OCN(CCCN5CCOCC5)CC43)C2=O)cc1
InChIInChI=1S/C26H34N2O7/c1-31-26(30)18-3-5-19(6-4-18)35-23-16-33-25-20(24(23)29)7-8-22-21(25)15-28(17-34-22)10-2-9-27-11-13-32-14-12-27/h3-6,16,20-22,25H,2,7-15,17H2,1H3
InChIKeyYVGYYWPKGZCJKQ-UHFFFAOYSA-N
XLogP2.07
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate
CID 73403054
9-(3-morpholin-4-ylpropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 73402861
methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
CID 74574088
9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 73402401
methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
CID 78226097
9-(2-methoxyethyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 73402916
3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 74813239
9-cyclopentyl-3-(2-methoxyphenoxy)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 74415247
methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 78256669
methyl 4-[(2S)-3-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28699025
methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate
CID 78222558
3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 73259664

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate (CID 73402989) is methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate is COC(=O)c1ccc(OC2=COC3C(CCC4OCN(CCCN5CCOCC5)CC43)C2=O)cc1.
What is the InChIKey of methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate?
The InChIKey is YVGYYWPKGZCJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-31-26(30)18-3-5-19(6-4-18)35-23-16-33-25-20(24(23)29)7-8-22-21(25)15-28(17-34-22)10-2-9-27-11-13-32-14-12-27/h3-6,16,20-22,25H,2,7-15,17H2,1H3.
What are the key properties of methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate?
methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate has a molecular weight of 486.57 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[9-(3-morpholin-4-ylpropyl)-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate is sourced from PubChem (CID 73402989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).