tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C29H37N5O6S — CID 71736895

About tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 71736895) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 71736895
• Molecular Formula: C29H37N5O6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.25
• IUPAC Name: tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCC(CNS(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)O2)CC1
• InChI: InChI=1S/C29H37N5O6S/c1-28(2,3)40-27(36)33-15-12-29(13-16-33)11-10-23(39-29)19-32-41(37,38)24-7-4-21(5-8-24)18-31-26(35)22-6-9-25-30-14-17-34(25)20-22/h4-9,14,17,20,23,32H,10-13,15-16,18-19H2,1-3H3,(H,31,35)
• InChIKey: SAUYUQHOTAKUHH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 71736895) is tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(CNS(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)O2)CC1.

What is the InChIKey of tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is SAUYUQHOTAKUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-28(2,3)40-27(36)33-15-12-29(13-16-33)11-10-23(39-29)19-32-41(37,38)24-7-4-21(5-8-24)18-31-26(35)22-6-9-25-30-14-17-34(25)20-22/h4-9,14,17,20,23,32H,10-13,15-16,18-19H2,1-3H3,(H,31,35).

What are the key properties of tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 583.71 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 71736895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).