7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

C18H15N7O — CID 750947

IUPAC7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILES[H]/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCn1ccnc1
InChIInChI=1S/C18H15N7O/c19-11-13-10-14-17(22-15-4-1-2-7-24(15)18(14)26)25(16(13)20)8-3-6-23-9-5-21-12-23/h1-2,4-5,7,9-10,12,20H,3,6,8H2/b20-16+
InChIKeyODOSBTUTFNYYLR-CAPFRKAQSA-N
MW345.37 g/mol
LogP1.29
Rot. Bonds4

About 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (PubChem CID 750947) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.

Molecular Properties

Compound Name7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
PubChem CID750947
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILES[H]/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCn1ccnc1
InChIInChI=1S/C18H15N7O/c19-11-13-10-14-17(22-15-4-1-2-7-24(15)18(14)26)25(16(13)20)8-3-6-23-9-5-21-12-23/h1-2,4-5,7,9-10,12,20H,3,6,8H2/b20-16+
InChIKeyODOSBTUTFNYYLR-CAPFRKAQSA-N
XLogP1.29
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The IUPAC name of 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (CID 750947) is 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.
What is the SMILES notation for 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The canonical SMILES for 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is [H]/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCn1ccnc1.
What is the InChIKey of 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The InChIKey is ODOSBTUTFNYYLR-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H15N7O/c19-11-13-10-14-17(22-15-4-1-2-7-24(15)18(14)26)25(16(13)20)8-3-6-23-9-5-21-12-23/h1-2,4-5,7,9-10,12,20H,3,6,8H2/b20-16+.
What are the key properties of 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile has a molecular weight of 345.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-imidazol-1-ylpropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is sourced from PubChem (CID 750947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).