tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate

C29H37N5O5S — CID 71696727

About tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 71696727) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 71696727
• Molecular Formula: C29H37N5O5S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.25
• IUPAC Name: tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CCN(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)CC2
• InChI: InChI=1S/C29H37N5O5S/c1-28(2,3)39-27(36)32-15-10-29(11-16-32)12-17-34(18-13-29)40(37,38)24-7-4-22(5-8-24)20-31-26(35)23-6-9-25-30-14-19-33(25)21-23/h4-9,14,19,21H,10-13,15-18,20H2,1-3H3,(H,31,35)
• InChIKey: BUAKGJVWTJYVGE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate (CID 71696727) is tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)CC2.

What is the InChIKey of tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is BUAKGJVWTJYVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-28(2,3)39-27(36)32-15-10-29(11-16-32)12-17-34(18-13-29)40(37,38)24-7-4-22(5-8-24)20-31-26(35)23-6-9-25-30-14-19-33(25)21-23/h4-9,14,19,21H,10-13,15-18,20H2,1-3H3,(H,31,35).

What are the key properties of tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate?

tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 567.71 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 71696727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).