tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate

C27H33N5O5S — CID 90013481

IUPACtert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)cc2)C1
InChIInChI=1S/C27H33N5O5S/c1-26(2,3)37-25(34)31-15-12-27(19-31)11-4-14-32(27)38(35,36)22-8-5-20(6-9-22)17-29-24(33)21-7-10-23-28-13-16-30(23)18-21/h5-10,13,16,18H,4,11-12,14-15,17,19H2,1-3H3,(H,29,33)
InChIKeyXGDGWBSRPUBNFP-UHFFFAOYSA-N
MW539.66 g/mol
LogP3.43
Rot. Bonds5

About tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate

tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate (PubChem CID 90013481) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate
PubChem CID90013481
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Nametert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)cc2)C1
InChIInChI=1S/C27H33N5O5S/c1-26(2,3)37-25(34)31-15-12-27(19-31)11-4-14-32(27)38(35,36)22-8-5-20(6-9-22)17-29-24(33)21-7-10-23-28-13-16-30(23)18-21/h5-10,13,16,18H,4,11-12,14-15,17,19H2,1-3H3,(H,29,33)
InChIKeyXGDGWBSRPUBNFP-UHFFFAOYSA-N
XLogP3.43
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate (CID 90013481) is tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN2S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)cc2)C1.
What is the InChIKey of tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate?
The InChIKey is XGDGWBSRPUBNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-26(2,3)37-25(34)31-15-12-27(19-31)11-4-14-32(27)38(35,36)22-8-5-20(6-9-22)17-29-24(33)21-7-10-23-28-13-16-30(23)18-21/h5-10,13,16,18H,4,11-12,14-15,17,19H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate?
tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate has a molecular weight of 539.66 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1,7-diazaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 90013481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).