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

C28H35N5O5S — CID 90013335

IUPACtert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC12CCN(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)C2
InChIInChI=1S/C28H35N5O5S/c1-27(2,3)38-26(35)33-15-5-4-12-28(33)13-16-32(20-28)39(36,37)23-9-6-21(7-10-23)18-30-25(34)22-8-11-24-29-14-17-31(24)19-22/h6-11,14,17,19H,4-5,12-13,15-16,18,20H2,1-3H3,(H,30,34)
InChIKeyZYHIDLPEMSMNSE-UHFFFAOYSA-N
MW553.69 g/mol
LogP3.82
Rot. Bonds5

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

tert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate (PubChem CID 90013335) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate
PubChem CID90013335
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Nametert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC12CCN(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)C2
InChIInChI=1S/C28H35N5O5S/c1-27(2,3)38-26(35)33-15-5-4-12-28(33)13-16-32(20-28)39(36,37)23-9-6-21(7-10-23)18-30-25(34)22-8-11-24-29-14-17-31(24)19-22/h6-11,14,17,19H,4-5,12-13,15-16,18,20H2,1-3H3,(H,30,34)
InChIKeyZYHIDLPEMSMNSE-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 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate (CID 90013335) is tert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate is CC(C)(C)OC(=O)N1CCCCC12CCN(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)C2.
What is the InChIKey of tert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate?
The InChIKey is ZYHIDLPEMSMNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-27(2,3)38-26(35)33-15-5-4-12-28(33)13-16-32(20-28)39(36,37)23-9-6-21(7-10-23)18-30-25(34)22-8-11-24-29-14-17-31(24)19-22/h6-11,14,17,19H,4-5,12-13,15-16,18,20H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate?
tert-butyl 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-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 2-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,6-diazaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 90013335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).