1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one

C20H31N3O2 — CID 141234219

IUPAC1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCC(C)C(=O)N1CCC2(CC1)C(=O)NCN2C1=CC=CC(C)(C)C1
InChIInChI=1S/C20H31N3O2/c1-5-15(2)17(24)22-11-9-20(10-12-22)18(25)21-14-23(20)16-7-6-8-19(3,4)13-16/h6-8,15H,5,9-14H2,1-4H3,(H,21,25)
InChIKeyCUMUYYJGSCPDPO-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.65
Rot. Bonds3

About 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one

1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 141234219) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID141234219
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCC(C)C(=O)N1CCC2(CC1)C(=O)NCN2C1=CC=CC(C)(C)C1
InChIInChI=1S/C20H31N3O2/c1-5-15(2)17(24)22-11-9-20(10-12-22)18(25)21-14-23(20)16-7-6-8-19(3,4)13-16/h6-8,15H,5,9-14H2,1-4H3,(H,21,25)
InChIKeyCUMUYYJGSCPDPO-UHFFFAOYSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-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 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 141234219) is 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one is CCC(C)C(=O)N1CCC2(CC1)C(=O)NCN2C1=CC=CC(C)(C)C1.
What is the InChIKey of 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is CUMUYYJGSCPDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-5-15(2)17(24)22-11-9-20(10-12-22)18(25)21-14-23(20)16-7-6-8-19(3,4)13-16/h6-8,15H,5,9-14H2,1-4H3,(H,21,25).
What are the key properties of 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one?
1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 345.49 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 141234219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).