13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

C21H22N4O3 — CID 137644677

IUPAC13-ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCCN1C2=C(C(C3=C(N2)CN(C3=O)CC=C)C4=CC=C(C=C4)C)C(=O)NC1=O
InChIInChI=1S/C21H22N4O3/c1-4-10-24-11-14-16(20(24)27)15(13-8-6-12(3)7-9-13)17-18(22-14)25(5-2)21(28)23-19(17)26/h4,6-9,15,22H,1,5,10-11H2,2-3H3,(H,23,26,28)
InChIKeySGYUNIXZZZQROD-UHFFFAOYSA-N
MW378.40 g/mol
LogP1.40
Rot. Bonds4

About 13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (PubChem CID 137644677) has the molecular formula C21H22N4O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is 13-ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.

Molecular Properties

Compound Name13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
PubChem CID137644677
Molecular FormulaC21H22N4O3
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name13-ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCCN1C2=C(C(C3=C(N2)CN(C3=O)CC=C)C4=CC=C(C=C4)C)C(=O)NC1=O
InChIInChI=1S/C21H22N4O3/c1-4-10-24-11-14-16(20(24)27)15(13-8-6-12(3)7-9-13)17-18(22-14)25(5-2)21(28)23-19(17)26/h4,6-9,15,22H,1,5,10-11H2,2-3H3,(H,23,26,28)
InChIKeySGYUNIXZZZQROD-UHFFFAOYSA-N
XLogP1.40
TPSA81.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity804

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione with MolForge

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Related Compounds

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5-Benzyl-13-ethyl-8-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
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13-Ethyl-8-(4-methylphenyl)-5-(2-phenylethyl)-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
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Frequently Asked Questions

What is the IUPAC name of 13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The IUPAC name of 13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (CID 137644677) is 13-ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.
What is the SMILES notation for 13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The canonical SMILES for 13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is CCN1C2=C(C(C3=C(N2)CN(C3=O)CC=C)C4=CC=C(C=C4)C)C(=O)NC1=O.
What is the InChIKey of 13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The InChIKey is SGYUNIXZZZQROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-10-24-11-14-16(20(24)27)15(13-8-6-12(3)7-9-13)17-18(22-14)25(5-2)21(28)23-19(17)26/h4,6-9,15,22H,1,5,10-11H2,2-3H3,(H,23,26,28).
What are the key properties of 13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione has a molecular weight of 378.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-Ethyl-8-(4-methylphenyl)-5-prop-2-enyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is sourced from PubChem (CID 137644677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).