1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C25H26N2O3 — CID 158292076

IUPAC1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCCc1cc(C)cc(C)c1.O=C1C=C[C@@H]2N[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C15H12N2O3.C10H14/c18-10-7-6-9-11-12(13(10)16-9)15(20)17(14(11)19)8-4-2-1-3-5-8;1-4-10-6-8(2)5-9(3)7-10/h1-7,9,11-13,16H;5-7H,4H2,1-3H3/t9-,11-,12-,13+;/m0./s1
InChIKeyGLLZNOIJEVWBKJ-WRXPESLUSA-N
MW402.49 g/mol
LogP3.14
Rot. Bonds2

About 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 158292076) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID158292076
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCCc1cc(C)cc(C)c1.O=C1C=C[C@@H]2N[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C15H12N2O3.C10H14/c18-10-7-6-9-11-12(13(10)16-9)15(20)17(14(11)19)8-4-2-1-3-5-8;1-4-10-6-8(2)5-9(3)7-10/h1-7,9,11-13,16H;5-7H,4H2,1-3H3/t9-,11-,12-,13+;/m0./s1
InChIKeyGLLZNOIJEVWBKJ-WRXPESLUSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 157089173
2-(3,5-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2925171
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
(1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 126590019
(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7622653
bis(1-ethyl-3,5-dimethylbenzene);naphthalene
CID 165102980
(15S,19S)-17-(3,5-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1329558
11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 3752453
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
(1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 11898252
1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 139391783
11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 146473412

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 158292076) is 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is CCc1cc(C)cc(C)c1.O=C1C=C[C@@H]2N[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is GLLZNOIJEVWBKJ-WRXPESLUSA-N. The full InChI is InChI=1S/C15H12N2O3.C10H14/c18-10-7-6-9-11-12(13(10)16-9)15(20)17(14(11)19)8-4-2-1-3-5-8;1-4-10-6-8(2)5-9(3)7-10/h1-7,9,11-13,16H;5-7H,4H2,1-3H3/t9-,11-,12-,13+;/m0./s1.
What are the key properties of 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 402.49 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 158292076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).