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

C21H33N3O2 — CID 141234196

IUPAC1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCC(CC)C(=O)N1CCC2(CC1)C(=O)NCN2C1=CC=CC(C)(C)C1
InChIInChI=1S/C21H33N3O2/c1-5-16(6-2)18(25)23-12-10-21(11-13-23)19(26)22-15-24(21)17-8-7-9-20(3,4)14-17/h7-9,16H,5-6,10-15H2,1-4H3,(H,22,26)
InChIKeyJMAHELAORNLROF-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.04
Rot. Bonds4

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

1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 141234196) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID141234196
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCC(CC)C(=O)N1CCC2(CC1)C(=O)NCN2C1=CC=CC(C)(C)C1
InChIInChI=1S/C21H33N3O2/c1-5-16(6-2)18(25)23-12-10-21(11-13-23)19(26)22-15-24(21)17-8-7-9-20(3,4)14-17/h7-9,16H,5-6,10-15H2,1-4H3,(H,22,26)
InChIKeyJMAHELAORNLROF-UHFFFAOYSA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 141234196) is 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-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-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one is CCC(CC)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-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is JMAHELAORNLROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-5-16(6-2)18(25)23-12-10-21(11-13-23)19(26)22-15-24(21)17-8-7-9-20(3,4)14-17/h7-9,16H,5-6,10-15H2,1-4H3,(H,22,26).
What are the key properties of 1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one?
1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 359.51 g/mol, XLogP of 3.04, 4 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-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 141234196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).