3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C24H26ClN3O2 — CID 20911476

IUPAC3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)(C)c1ccc(C2=NC3(CCN(C(=O)c4ccccc4Cl)CC3)NC2=O)cc1
InChIInChI=1S/C24H26ClN3O2/c1-23(2,3)17-10-8-16(9-11-17)20-21(29)27-24(26-20)12-14-28(15-13-24)22(30)18-6-4-5-7-19(18)25/h4-11H,12-15H2,1-3H3,(H,27,29)
InChIKeyLNNCKCGIZJZWOR-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.19
Rot. Bonds2

About 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20911476) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20911476
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)(C)c1ccc(C2=NC3(CCN(C(=O)c4ccccc4Cl)CC3)NC2=O)cc1
InChIInChI=1S/C24H26ClN3O2/c1-23(2,3)17-10-8-16(9-11-17)20-21(29)27-24(26-20)12-14-28(15-13-24)22(30)18-6-4-5-7-19(18)25/h4-11H,12-15H2,1-3H3,(H,27,29)
InChIKeyLNNCKCGIZJZWOR-UHFFFAOYSA-N
XLogP4.19
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911475
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
N-(2-chlorophenyl)-2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
CID 20911561
8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911512
8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911554
8-(4-fluorobenzoyl)-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911460
tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 46506807
3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577424
N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962287
3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911524
3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577431
3-(3,4-dimethylphenyl)-8-(3-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911497

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20911476) is 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is CC(C)(C)c1ccc(C2=NC3(CCN(C(=O)c4ccccc4Cl)CC3)NC2=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is LNNCKCGIZJZWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-23(2,3)17-10-8-16(9-11-17)20-21(29)27-24(26-20)12-14-28(15-13-24)22(30)18-6-4-5-7-19(18)25/h4-11H,12-15H2,1-3H3,(H,27,29).
What are the key properties of 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 423.94 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20911476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).