5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione

C25H29N3O3 — CID 2920006

IUPAC5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C25H29N3O3/c29-23-21(24(30)28(25(31)26-23)13-10-17-6-2-1-3-7-17)16-18-14-19-8-4-11-27-12-5-9-20(15-18)22(19)27/h6,14-16H,1-5,7-13H2,(H,26,29,31)
InChIKeyJDJIYHXJQCUAEM-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.74
Rot. Bonds4

About 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione

5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2920006) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID2920006
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C25H29N3O3/c29-23-21(24(30)28(25(31)26-23)13-10-17-6-2-1-3-7-17)16-18-14-19-8-4-11-27-12-5-9-20(15-18)22(19)27/h6,14-16H,1-5,7-13H2,(H,26,29,31)
InChIKeyJDJIYHXJQCUAEM-UHFFFAOYSA-N
XLogP3.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione (CID 2920006) is 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is JDJIYHXJQCUAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-23-21(24(30)28(25(31)26-23)13-10-17-6-2-1-3-7-17)16-18-14-19-8-4-11-27-12-5-9-20(15-18)22(19)27/h6,14-16H,1-5,7-13H2,(H,26,29,31).
What are the key properties of 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione?
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 419.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2920006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).