methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

C17H22N4O5S — CID 124864479

IUPACmethyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@H](C)N2S(=O)(=O)c2cnc3c(cnn3C)c2)O1
InChIInChI=1S/C17H22N4O5S/c1-10-4-5-14-13(7-15(26-14)17(22)25-3)21(10)27(23,24)12-6-11-8-19-20(2)16(11)18-9-12/h6,8-10,13-15H,4-5,7H2,1-3H3/t10-,13+,14+,15-/m0/s1
InChIKeyYLPNCNLREQUNDC-QOWREQOWSA-N
MW394.45 g/mol
LogP0.84
Rot. Bonds3

About methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (PubChem CID 124864479) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
PubChem CID124864479
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Namemethyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@H](C)N2S(=O)(=O)c2cnc3c(cnn3C)c2)O1
InChIInChI=1S/C17H22N4O5S/c1-10-4-5-14-13(7-15(26-14)17(22)25-3)21(10)27(23,24)12-6-11-8-19-20(2)16(11)18-9-12/h6,8-10,13-15H,4-5,7H2,1-3H3/t10-,13+,14+,15-/m0/s1
InChIKeyYLPNCNLREQUNDC-QOWREQOWSA-N
XLogP0.84
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3aR,5R,7aR)-5-methyl-4-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124854646
methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 100762536
methyl (2S,3aR,5R,7aS)-5-methyl-4-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124872504
methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124721376
methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124855242
methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124872476
methyl 4-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 122140016
1-methylpyrazolo[3,4-b]pyridine-5-sulfonyl chloride
CID 71757018
methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124856045
methyl 5-methyl-4-(3-methylfuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 119051843
methyl 5-methyl-4-(1-methyl-2,3-dihydroindole-6-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 136540864
methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124843467

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (CID 124864479) is methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@H](C)N2S(=O)(=O)c2cnc3c(cnn3C)c2)O1.
What is the InChIKey of methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The InChIKey is YLPNCNLREQUNDC-QOWREQOWSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-10-4-5-14-13(7-15(26-14)17(22)25-3)21(10)27(23,24)12-6-11-8-19-20(2)16(11)18-9-12/h6,8-10,13-15H,4-5,7H2,1-3H3/t10-,13+,14+,15-/m0/s1.
What are the key properties of methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 124864479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).