4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

C28H26N4O5 — CID 138630608

IUPAC4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESN#Cc1ccc(CCCC(=O)O)c(NC(=O)C2CC23CCOc2ccc(-c4nnc(C5CC5)o4)cc23)c1
InChIInChI=1S/C28H26N4O5/c29-15-16-4-5-17(2-1-3-24(33)34)22(12-16)30-25(35)21-14-28(21)10-11-36-23-9-8-19(13-20(23)28)27-32-31-26(37-27)18-6-7-18/h4-5,8-9,12-13,18,21H,1-3,6-7,10-11,14H2,(H,30,35)(H,33,34)
InChIKeyDFIFIZUBBHPKMN-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.57
Rot. Bonds8

About 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 138630608) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
PubChem CID138630608
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESN#Cc1ccc(CCCC(=O)O)c(NC(=O)C2CC23CCOc2ccc(-c4nnc(C5CC5)o4)cc23)c1
InChIInChI=1S/C28H26N4O5/c29-15-16-4-5-17(2-1-3-24(33)34)22(12-16)30-25(35)21-14-28(21)10-11-36-23-9-8-19(13-20(23)28)27-32-31-26(37-27)18-6-7-18/h4-5,8-9,12-13,18,21H,1-3,6-7,10-11,14H2,(H,30,35)(H,33,34)
InChIKeyDFIFIZUBBHPKMN-UHFFFAOYSA-N
XLogP4.57
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 138630608) is 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is N#Cc1ccc(CCCC(=O)O)c(NC(=O)C2CC23CCOc2ccc(-c4nnc(C5CC5)o4)cc23)c1.
What is the InChIKey of 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The InChIKey is DFIFIZUBBHPKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c29-15-16-4-5-17(2-1-3-24(33)34)22(12-16)30-25(35)21-14-28(21)10-11-36-23-9-8-19(13-20(23)28)27-32-31-26(37-27)18-6-7-18/h4-5,8-9,12-13,18,21H,1-3,6-7,10-11,14H2,(H,30,35)(H,33,34).
What are the key properties of 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 498.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 138630608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).