tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C17H20N4O6S — CID 156875886

IUPACtert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S(=O)(=O)c3cnc4c(c3)OCCO4)nc2C1
InChIInChI=1S/C17H20N4O6S/c1-17(2,3)27-16(22)20-8-11-9-21(19-13(11)10-20)28(23,24)12-6-14-15(18-7-12)26-5-4-25-14/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyZTINBRPKUPAVBX-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 156875886) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID156875886
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Nametert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S(=O)(=O)c3cnc4c(c3)OCCO4)nc2C1
InChIInChI=1S/C17H20N4O6S/c1-17(2,3)27-16(22)20-8-11-9-21(19-13(11)10-20)28(23,24)12-6-14-15(18-7-12)26-5-4-25-14/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyZTINBRPKUPAVBX-UHFFFAOYSA-N
XLogP1.54
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875615
tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872076
tert-butyl 2-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872233
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872327
tert-butyl 2-furo[2,3-b]pyridin-5-ylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875628
tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
CID 68659021
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 156875886) is tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn(S(=O)(=O)c3cnc4c(c3)OCCO4)nc2C1.
What is the InChIKey of tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is ZTINBRPKUPAVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-17(2,3)27-16(22)20-8-11-9-21(19-13(11)10-20)28(23,24)12-6-14-15(18-7-12)26-5-4-25-14/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 156875886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).