11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C17H14N4O2 — CID 59507140

IUPAC11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1ccc(CCN2C(=O)c3cnc4[nH]ncc4c3C2=O)cc1
InChIInChI=1S/C17H14N4O2/c1-10-2-4-11(5-3-10)6-7-21-16(22)13-8-18-15-12(9-19-20-15)14(13)17(21)23/h2-5,8-9H,6-7H2,1H3,(H,18,19,20)
InChIKeyWDGATLCUEUPGDO-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.11
Rot. Bonds3

About 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507140) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507140
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1ccc(CCN2C(=O)c3cnc4[nH]ncc4c3C2=O)cc1
InChIInChI=1S/C17H14N4O2/c1-10-2-4-11(5-3-10)6-7-21-16(22)13-8-18-15-12(9-19-20-15)14(13)17(21)23/h2-5,8-9H,6-7H2,1H3,(H,18,19,20)
InChIKeyWDGATLCUEUPGDO-UHFFFAOYSA-N
XLogP2.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507140) is 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is Cc1ccc(CCN2C(=O)c3cnc4[nH]ncc4c3C2=O)cc1.
What is the InChIKey of 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is WDGATLCUEUPGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-10-2-4-11(5-3-10)6-7-21-16(22)13-8-18-15-12(9-19-20-15)14(13)17(21)23/h2-5,8-9H,6-7H2,1H3,(H,18,19,20).
What are the key properties of 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 306.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).