3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

C27H20N4O2 — CID 59507105

IUPAC3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1ccc(-c2[nH]nc3ncc4c(c23)C(=O)N(CCc2ccccc2)C4=O)c2ccccc12
InChIInChI=1S/C27H20N4O2/c1-16-11-12-20(19-10-6-5-9-18(16)19)24-23-22-21(15-28-25(23)30-29-24)26(32)31(27(22)33)14-13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,28,29,30)
InChIKeyNSIJSXPLRTZESH-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.93
Rot. Bonds4

About 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 59507105) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID59507105
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Name3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1ccc(-c2[nH]nc3ncc4c(c23)C(=O)N(CCc2ccccc2)C4=O)c2ccccc12
InChIInChI=1S/C27H20N4O2/c1-16-11-12-20(19-10-6-5-9-18(16)19)24-23-22-21(15-28-25(23)30-29-24)26(32)31(27(22)33)14-13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,28,29,30)
InChIKeyNSIJSXPLRTZESH-UHFFFAOYSA-N
XLogP4.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (CID 59507105) is 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is Cc1ccc(-c2[nH]nc3ncc4c(c23)C(=O)N(CCc2ccccc2)C4=O)c2ccccc12.
What is the InChIKey of 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is NSIJSXPLRTZESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2/c1-16-11-12-20(19-10-6-5-9-18(16)19)24-23-22-21(15-28-25(23)30-29-24)26(32)31(27(22)33)14-13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,28,29,30).
What are the key properties of 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 432.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 59507105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).