3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one

C31H31N5O — CID 167559176

IUPAC3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C31H31N5O/c1-2-8-29-33-31(17-6-7-18-31)30(37)36(29)21-22-11-13-24(14-12-22)27-19-25(23-9-4-3-5-10-23)15-16-26(27)28-20-32-35-34-28/h3-5,9-16,19-20H,2,6-8,17-18,21H2,1H3,(H,32,34,35)
InChIKeySPGGKYDZPCFXOW-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.66
Rot. Bonds7

About 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one

3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 167559176) has the molecular formula C31H31N5O and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID167559176
Molecular FormulaC31H31N5O
Molecular Weight489.62 g/mol
Exact Mass489.25
IUPAC Name3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C31H31N5O/c1-2-8-29-33-31(17-6-7-18-31)30(37)36(29)21-22-11-13-24(14-12-22)27-19-25(23-9-4-3-5-10-23)15-16-26(27)28-20-32-35-34-28/h3-5,9-16,19-20H,2,6-8,17-18,21H2,1H3,(H,32,34,35)
InChIKeySPGGKYDZPCFXOW-UHFFFAOYSA-N
XLogP6.66
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one (CID 167559176) is 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one is CCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1.
What is the InChIKey of 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is SPGGKYDZPCFXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O/c1-2-8-29-33-31(17-6-7-18-31)30(37)36(29)21-22-11-13-24(14-12-22)27-19-25(23-9-4-3-5-10-23)15-16-26(27)28-20-32-35-34-28/h3-5,9-16,19-20H,2,6-8,17-18,21H2,1H3,(H,32,34,35).
What are the key properties of 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one?
3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 489.62 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 167559176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).