1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea

C22H28N6O4S — CID 146618506

IUPAC1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
SMILESCOC1(C)COc2c(S(N)(=O)=NC(=O)Nc3c4c(nc5c3CCC53CC3)CCC4)cnn2C1
InChIInChI=1S/C22H28N6O4S/c1-21(31-2)11-28-19(32-12-21)16(10-24-28)33(23,30)27-20(29)26-17-13-4-3-5-15(13)25-18-14(17)6-7-22(18)8-9-22/h10H,3-9,11-12H2,1-2H3,(H3,23,25,26,27,29,30)
InChIKeySWISQUQYLKGEPU-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.47
Rot. Bonds3

About 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea

1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea (PubChem CID 146618506) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea.

Molecular Properties

Compound Name1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
PubChem CID146618506
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
SMILESCOC1(C)COc2c(S(N)(=O)=NC(=O)Nc3c4c(nc5c3CCC53CC3)CCC4)cnn2C1
InChIInChI=1S/C22H28N6O4S/c1-21(31-2)11-28-19(32-12-21)16(10-24-28)33(23,30)27-20(29)26-17-13-4-3-5-15(13)25-18-14(17)6-7-22(18)8-9-22/h10H,3-9,11-12H2,1-2H3,(H3,23,25,26,27,29,30)
InChIKeySWISQUQYLKGEPU-UHFFFAOYSA-N
XLogP2.47
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The IUPAC name of 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea (CID 146618506) is 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea.
What is the SMILES notation for 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The canonical SMILES for 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea is COC1(C)COc2c(S(N)(=O)=NC(=O)Nc3c4c(nc5c3CCC53CC3)CCC4)cnn2C1.
What is the InChIKey of 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The InChIKey is SWISQUQYLKGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-21(31-2)11-28-19(32-12-21)16(10-24-28)33(23,30)27-20(29)26-17-13-4-3-5-15(13)25-18-14(17)6-7-22(18)8-9-22/h10H,3-9,11-12H2,1-2H3,(H3,23,25,26,27,29,30).
What are the key properties of 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea has a molecular weight of 472.57 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea is sourced from PubChem (CID 146618506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).