methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate

C22H25N3O5S — CID 658086

IUPACmethyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1
InChIInChI=1S/C22H25N3O5S/c1-22(2)10-12-13(11-29-22)19(25-6-8-28-9-7-25)24-20-16(12)17(23)18(31-20)14-4-5-15(30-14)21(26)27-3/h4-5H,6-11,23H2,1-3H3
InChIKeyMJPOGLKYICRFMO-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.61
Rot. Bonds3

About methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate

methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate (PubChem CID 658086) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate
PubChem CID658086
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namemethyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1
InChIInChI=1S/C22H25N3O5S/c1-22(2)10-12-13(11-29-22)19(25-6-8-28-9-7-25)24-20-16(12)17(23)18(31-20)14-4-5-15(30-14)21(26)27-3/h4-5H,6-11,23H2,1-3H3
InChIKeyMJPOGLKYICRFMO-UHFFFAOYSA-N
XLogP3.61
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate?
The IUPAC name of methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate (CID 658086) is methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate is COC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1.
What is the InChIKey of methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate?
The InChIKey is MJPOGLKYICRFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-22(2)10-12-13(11-29-22)19(25-6-8-28-9-7-25)24-20-16(12)17(23)18(31-20)14-4-5-15(30-14)21(26)27-3/h4-5H,6-11,23H2,1-3H3.
What are the key properties of methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate?
methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)furan-2-carboxylate is sourced from PubChem (CID 658086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).