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

C26H29N5O — CID 85055887

IUPAC2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C26H29N5O/c1-2-3-10-24-28-26(15-6-7-16-26)25(32)31(24)18-19-11-13-20(14-12-19)21-8-4-5-9-22(21)23-17-27-30-29-23/h4-5,8-9,11-14,17H,2-3,6-7,10,15-16,18H2,1H3,(H,27,29,30)
InChIKeyPHQVFWUDBUHNTM-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.38
Rot. Bonds7

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

2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 85055887) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID85055887
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C26H29N5O/c1-2-3-10-24-28-26(15-6-7-16-26)25(32)31(24)18-19-11-13-20(14-12-19)21-8-4-5-9-22(21)23-17-27-30-29-23/h4-5,8-9,11-14,17H,2-3,6-7,10,15-16,18H2,1H3,(H,27,29,30)
InChIKeyPHQVFWUDBUHNTM-UHFFFAOYSA-N
XLogP5.38
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 85055887) is 2-butyl-3-[[4-[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-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2cn[nH]n2)cc1.
What is the InChIKey of 2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is PHQVFWUDBUHNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-2-3-10-24-28-26(15-6-7-16-26)25(32)31(24)18-19-11-13-20(14-12-19)21-8-4-5-9-22(21)23-17-27-30-29-23/h4-5,8-9,11-14,17H,2-3,6-7,10,15-16,18H2,1H3,(H,27,29,30).
What are the key properties of 2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 427.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 85055887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).