tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C30H39N7O5S — CID 146011973

About tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011973) has the molecular formula C30H39N7O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 146011973
• Molecular Formula: C30H39N7O5S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.27
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)NC4CCCCC4)cc3)C3C(=O)N=CC=C32)CC1
• InChI: InChI=1S/C30H39N7O5S/c1-29(2,3)42-28(39)36-19-15-30(14-17-31,16-20-36)37-24-13-18-32-27(38)25(24)26(34-37)33-21-9-11-23(12-10-21)43(40,41)35-22-7-5-4-6-8-22/h9-13,18,22,25,35H,4-8,14-16,19-20H2,1-3H3,(H,33,34)
• InChIKey: ZWWKTYLCSQOMMY-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 156.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011973) is tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)NC4CCCCC4)cc3)C3C(=O)N=CC=C32)CC1.

What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is ZWWKTYLCSQOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O5S/c1-29(2,3)42-28(39)36-19-15-30(14-17-31,16-20-36)37-24-13-18-32-27(38)25(24)26(34-37)33-21-9-11-23(12-10-21)43(40,41)35-22-7-5-4-6-8-22/h9-13,18,22,25,35H,4-8,14-16,19-20H2,1-3H3,(H,33,34).

What are the key properties of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 609.75 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).