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

C30H29N5O — CID 167559175

IUPAC2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C30H29N5O/c1-2-28-32-30(16-6-7-17-30)29(36)35(28)20-21-10-12-23(13-11-21)26-18-24(22-8-4-3-5-9-22)14-15-25(26)27-19-31-34-33-27/h3-5,8-15,18-19H,2,6-7,16-17,20H2,1H3,(H,31,33,34)
InChIKeyWYRICVBQACMHSS-UHFFFAOYSA-N
MW475.60 g/mol
LogP6.27
Rot. Bonds6

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

2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 167559175) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID167559175
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C30H29N5O/c1-2-28-32-30(16-6-7-17-30)29(36)35(28)20-21-10-12-23(13-11-21)26-18-24(22-8-4-3-5-9-22)14-15-25(26)27-19-31-34-33-27/h3-5,8-15,18-19H,2,6-7,16-17,20H2,1H3,(H,31,33,34)
InChIKeyWYRICVBQACMHSS-UHFFFAOYSA-N
XLogP6.27
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 167559175) is 2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1.
What is the InChIKey of 2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is WYRICVBQACMHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-2-28-32-30(16-6-7-17-30)29(36)35(28)20-21-10-12-23(13-11-21)26-18-24(22-8-4-3-5-9-22)14-15-25(26)27-19-31-34-33-27/h3-5,8-15,18-19H,2,6-7,16-17,20H2,1H3,(H,31,33,34).
What are the key properties of 2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 475.60 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 167559175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).