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

C25H29N3O2 — CID 20911475

IUPAC3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccccc1C(=O)N1CCC2(CC1)N=C(c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C25H29N3O2/c1-17-7-5-6-8-20(17)23(30)28-15-13-25(14-16-28)26-21(22(29)27-25)18-9-11-19(12-10-18)24(2,3)4/h5-12H,13-16H2,1-4H3,(H,27,29)
InChIKeyDDSHWNPJLGOSSB-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.84
Rot. Bonds2

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

3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20911475) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20911475
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccccc1C(=O)N1CCC2(CC1)N=C(c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C25H29N3O2/c1-17-7-5-6-8-20(17)23(30)28-15-13-25(14-16-28)26-21(22(29)27-25)18-9-11-19(12-10-18)24(2,3)4/h5-12H,13-16H2,1-4H3,(H,27,29)
InChIKeyDDSHWNPJLGOSSB-UHFFFAOYSA-N
XLogP3.84
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911476
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
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
3-(3,4-dimethylphenyl)-8-(3-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911497
8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911512
tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 46506807
N-(2-methylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962188
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-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577424
3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577431
3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029713

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20911475) is 3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccccc1C(=O)N1CCC2(CC1)N=C(c1ccc(C(C)(C)C)cc1)C(=O)N2.
What is the InChIKey of 3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is DDSHWNPJLGOSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-17-7-5-6-8-20(17)23(30)28-15-13-25(14-16-28)26-21(22(29)27-25)18-9-11-19(12-10-18)24(2,3)4/h5-12H,13-16H2,1-4H3,(H,27,29).
What are the key properties of 3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 403.53 g/mol, XLogP of 3.84, 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-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20911475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).