tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate

C39H40N6O6S — CID 118537557

About tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate (PubChem CID 118537557) has the molecular formula C39H40N6O6S and a molecular weight of 720.85 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate
• PubChem CID: 118537557
• Molecular Formula: C39H40N6O6S
• Molecular Weight: 720.85 g/mol
• Exact Mass: 720.27
• IUPAC Name: tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc4c3nc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)CC1
• InChI: InChI=1S/C39H40N6O6S/c1-39(2,3)51-38(46)44-19-16-31(17-20-44)50-34-14-11-28(25-29(34)26-40)33-15-18-41-37-35(33)42-36(45(37)52(47,48)32-7-5-4-6-8-32)27-9-12-30(13-10-27)43-21-23-49-24-22-43/h4-15,18,25,31H,16-17,19-24H2,1-3H3
• InChIKey: ATBHBESSGPJSFF-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 139.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.85
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate (CID 118537557) is tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc4c3nc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate?

The InChIKey is ATBHBESSGPJSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O6S/c1-39(2,3)51-38(46)44-19-16-31(17-20-44)50-34-14-11-28(25-29(34)26-40)33-15-18-41-37-35(33)42-36(45(37)52(47,48)32-7-5-4-6-8-32)27-9-12-30(13-10-27)43-21-23-49-24-22-43/h4-15,18,25,31H,16-17,19-24H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate has a molecular weight of 720.85 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-7-yl]-2-cyanophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118537557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).