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

C28H35N5O5S — CID 90012810

IUPACtert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCN(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)CC2
InChIInChI=1S/C28H35N5O5S/c1-27(2,3)38-26(35)33-15-4-11-28(33)12-16-32(17-13-28)39(36,37)23-8-5-21(6-9-23)19-30-25(34)22-7-10-24-29-14-18-31(24)20-22/h5-10,14,18,20H,4,11-13,15-17,19H2,1-3H3,(H,30,34)
InChIKeyXQCIDPKNVFRABG-UHFFFAOYSA-N
MW553.69 g/mol
LogP3.82
Rot. Bonds5

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

tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate (PubChem CID 90012810) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate
PubChem CID90012810
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Nametert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCN(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)CC2
InChIInChI=1S/C28H35N5O5S/c1-27(2,3)38-26(35)33-15-4-11-28(33)12-16-32(17-13-28)39(36,37)23-8-5-21(6-9-23)19-30-25(34)22-7-10-24-29-14-18-31(24)20-22/h5-10,14,18,20H,4,11-13,15-17,19H2,1-3H3,(H,30,34)
InChIKeyXQCIDPKNVFRABG-UHFFFAOYSA-N
XLogP3.82
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate (CID 90012810) is tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC12CCN(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)CC2.
What is the InChIKey of tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate?
The InChIKey is XQCIDPKNVFRABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-27(2,3)38-26(35)33-15-4-11-28(33)12-16-32(17-13-28)39(36,37)23-8-5-21(6-9-23)19-30-25(34)22-7-10-24-29-14-18-31(24)20-22/h5-10,14,18,20H,4,11-13,15-17,19H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate?
tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate has a molecular weight of 553.69 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 90012810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).