4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C20H22N2O4 — CID 145231126

IUPAC4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCC(C)c1ccc(N2C(=O)C3C(C2=O)C2C(=O)N(C(C)C)C(=O)C32)cc1
InChIInChI=1S/C20H22N2O4/c1-9(2)11-5-7-12(8-6-11)22-19(25)15-13-14(16(15)20(22)26)18(24)21(10(3)4)17(13)23/h5-10,13-16H,1-4H3
InChIKeyBKKLVVRPJYMDSN-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.94
Rot. Bonds3

About 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 145231126) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID145231126
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCC(C)c1ccc(N2C(=O)C3C(C2=O)C2C(=O)N(C(C)C)C(=O)C32)cc1
InChIInChI=1S/C20H22N2O4/c1-9(2)11-5-7-12(8-6-11)22-19(25)15-13-14(16(15)20(22)26)18(24)21(10(3)4)17(13)23/h5-10,13-16H,1-4H3
InChIKeyBKKLVVRPJYMDSN-UHFFFAOYSA-N
XLogP1.94
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2872644
(1R,2R,6S,7R)-4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309690
(3aR,7aS)-5,6-dimethyl-2-(4-propan-2-ylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6925867
1-[4-(1-aminoethyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500756
17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675618
17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675664
17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675637
(1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1212352
(1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124832944
(1S,3aS,6aS)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871408
6,6-dimethyl-3-[4-[1-(methylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834785
ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25409535

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 145231126) is 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is CC(C)c1ccc(N2C(=O)C3C(C2=O)C2C(=O)N(C(C)C)C(=O)C32)cc1.
What is the InChIKey of 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is BKKLVVRPJYMDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-9(2)11-5-7-12(8-6-11)22-19(25)15-13-14(16(15)20(22)26)18(24)21(10(3)4)17(13)23/h5-10,13-16H,1-4H3.
What are the key properties of 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 354.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-9-(4-propan-2-ylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 145231126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).