4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C18H22N2O4 — CID 122485733

IUPAC4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCC(C)(C)N1C(=O)C2C3C=CC(C4C(=O)N(C)C(=O)C34)C2C1=O
InChIInChI=1S/C18H22N2O4/c1-5-18(2,3)20-16(23)12-8-6-7-9(13(12)17(20)24)11-10(8)14(21)19(4)15(11)22/h6-13H,5H2,1-4H3
InChIKeyCUUJGCRNWAZQPS-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.82
Rot. Bonds2

About 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 122485733) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID122485733
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCC(C)(C)N1C(=O)C2C3C=CC(C4C(=O)N(C)C(=O)C34)C2C1=O
InChIInChI=1S/C18H22N2O4/c1-5-18(2,3)20-16(23)12-8-6-7-9(13(12)17(20)24)11-10(8)14(21)19(4)15(11)22/h6-13H,5H2,1-4H3
InChIKeyCUUJGCRNWAZQPS-UHFFFAOYSA-N
XLogP0.82
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 101119628
4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 71130648
4-(2-methylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 154985598
(1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione
CID 102246126
4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 138713347
(2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 11380676
(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98496204
(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-dibutyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124718510
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
CID 124722225
(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10564344

Frequently Asked Questions

What is the IUPAC name of 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 122485733) is 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CCC(C)(C)N1C(=O)C2C3C=CC(C4C(=O)N(C)C(=O)C34)C2C1=O.
What is the InChIKey of 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is CUUJGCRNWAZQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-5-18(2,3)20-16(23)12-8-6-7-9(13(12)17(20)24)11-10(8)14(21)19(4)15(11)22/h6-13H,5H2,1-4H3.
What are the key properties of 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 330.38 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-10-(2-methylbutan-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 122485733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).