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-carboxylic acid

C21H23N3O5S — CID 2946698

IUPAC5-(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-carboxylic acid
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1
InChIInChI=1S/C21H23N3O5S/c1-21(2)9-11-12(10-28-21)18(24-5-7-27-8-6-24)23-19-15(11)16(22)17(30-19)13-3-4-14(29-13)20(25)26/h3-4H,5-10,22H2,1-2H3,(H,25,26)
InChIKeyIOQUPPKVXXLXOM-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.52
Rot. Bonds3

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 2946698) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name5-(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-carboxylic acid
PubChem CID2946698
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name5-(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-carboxylic acid
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1
InChIInChI=1S/C21H23N3O5S/c1-21(2)9-11-12(10-28-21)18(24-5-7-27-8-6-24)23-19-15(11)16(22)17(30-19)13-3-4-14(29-13)20(25)26/h3-4H,5-10,22H2,1-2H3,(H,25,26)
InChIKeyIOQUPPKVXXLXOM-UHFFFAOYSA-N
XLogP3.52
TPSA111.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 2946698) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is IOQUPPKVXXLXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-21(2)9-11-12(10-28-21)18(24-5-7-27-8-6-24)23-19-15(11)16(22)17(30-19)13-3-4-14(29-13)20(25)26/h3-4H,5-10,22H2,1-2H3,(H,25,26).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 429.50 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 2946698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).