2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile

C28H33N3O2 — CID 56588003

IUPAC2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile
SMILESCc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C23CC3(C)C#N)c(C)c1
InChIInChI=1S/C28H33N3O2/c1-16-10-18(3)22(19(4)11-16)30-24(32)26(7,8)25(33)31(28(30)14-27(28,9)15-29)23-20(5)12-17(2)13-21(23)6/h10-13H,14H2,1-9H3
InChIKeyDNNXVTDAGGDYNN-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.57
Rot. Bonds2

About 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile

2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile (PubChem CID 56588003) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile.

Molecular Properties

Compound Name2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile
PubChem CID56588003
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile
SMILESCc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C23CC3(C)C#N)c(C)c1
InChIInChI=1S/C28H33N3O2/c1-16-10-18(3)22(19(4)11-16)30-24(32)26(7,8)25(33)31(28(30)14-27(28,9)15-29)23-20(5)12-17(2)13-21(23)6/h10-13H,14H2,1-9H3
InChIKeyDNNXVTDAGGDYNN-UHFFFAOYSA-N
XLogP5.57
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione
CID 56588007
(2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione
CID 139040399
2,2-dimethyl-1-(2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile
CID 116842289
1-ethyl-6,6-dimethyl-2-phenyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]oct-1-ene-5,7-dione
CID 57407509
4-amino-1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-2-one
CID 117023277
1-methyl-2-(2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile
CID 116841989
3,3,5,6,8-pentamethyl-2H-1,5-benzoxazepin-4-one
CID 82231549
6,6-dimethyl-1-(2,4,6-trimethylphenyl)piperidine-3-carbonitrile
CID 117021180
2,2-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazole
CID 134386547
3-methyl-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117013202
2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione
CID 102224555
1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023194

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile?
The IUPAC name of 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile (CID 56588003) is 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile.
What is the SMILES notation for 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile?
The canonical SMILES for 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile is Cc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C23CC3(C)C#N)c(C)c1.
What is the InChIKey of 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile?
The InChIKey is DNNXVTDAGGDYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-16-10-18(3)22(19(4)11-16)30-24(32)26(7,8)25(33)31(28(30)14-27(28,9)15-29)23-20(5)12-17(2)13-21(23)6/h10-13H,14H2,1-9H3.
What are the key properties of 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile?
2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile has a molecular weight of 443.59 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile is sourced from PubChem (CID 56588003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).