tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate

C29H36N6O6S — CID 163933349

About tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate

tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate (PubChem CID 163933349) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate
• PubChem CID: 163933349
• Molecular Formula: C29H36N6O6S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.24
• IUPAC Name: tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate
• SMILES: CC(C)N(C)S(=O)(=O)c1ccc(Nc2nn(C3[C@H](C#N)C34CC[C@@H](C(=O)OC(C)(C)C)OC4)c3cc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C29H36N6O6S/c1-17(2)34(6)42(38,39)19-9-7-18(8-10-19)32-25-23-21(12-14-31-26(23)36)35(33-25)24-20(15-30)29(24)13-11-22(40-16-29)27(37)41-28(3,4)5/h7-10,12,14,17,20,22,24H,11,13,16H2,1-6H3,(H,31,36)(H,32,33)/t20-,22-,24?,29?/m0/s1
• InChIKey: RKPGSMFVDKKTEE-BJADPQGOSA-N
• XLogP: 3.70
• TPSA: 159.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate?

The IUPAC name of tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate (CID 163933349) is tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate.

What is the SMILES notation for tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate?

The canonical SMILES for tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate is CC(C)N(C)S(=O)(=O)c1ccc(Nc2nn(C3[C@H](C#N)C34CC[C@@H](C(=O)OC(C)(C)C)OC4)c3cc[nH]c(=O)c23)cc1.

What is the InChIKey of tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate?

The InChIKey is RKPGSMFVDKKTEE-BJADPQGOSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-17(2)34(6)42(38,39)19-9-7-18(8-10-19)32-25-23-21(12-14-31-26(23)36)35(33-25)24-20(15-30)29(24)13-11-22(40-16-29)27(37)41-28(3,4)5/h7-10,12,14,17,20,22,24H,11,13,16H2,1-6H3,(H,31,36)(H,32,33)/t20-,22-,24?,29?/m0/s1.

What are the key properties of tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate?

tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate has a molecular weight of 596.71 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,6S)-1-cyano-2-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-7-oxaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 163933349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).