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

C19H17N7O — CID 4509319

IUPAC7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-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)n3cccc(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C19H17N7O/c1-13-4-2-7-26-17(13)23-18-15(19(26)27)10-14(11-20)16(21)25(18)8-3-6-24-9-5-22-12-24/h2,4-5,7,9-10,12,21H,3,6,8H2,1H3/b21-16+
InChIKeyNPPJSJNEEATBCU-LTGZKZEYSA-N
MW359.39 g/mol
LogP1.60
Rot. Bonds4

About 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-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-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (PubChem CID 4509319) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-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-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
PubChem CID4509319
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-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)n3cccc(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C19H17N7O/c1-13-4-2-7-26-17(13)23-18-15(19(26)27)10-14(11-20)16(21)25(18)8-3-6-24-9-5-22-12-24/h2,4-5,7,9-10,12,21H,3,6,8H2,1H3/b21-16+
InChIKeyNPPJSJNEEATBCU-LTGZKZEYSA-N
XLogP1.60
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.60
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-11-methyl-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-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (CID 4509319) is 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-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-11-methyl-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-11-methyl-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)n3cccc(C)c3nc2n1CCCn1ccnc1.
What is the InChIKey of 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The InChIKey is NPPJSJNEEATBCU-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-13-4-2-7-26-17(13)23-18-15(19(26)27)10-14(11-20)16(21)25(18)8-3-6-24-9-5-22-12-24/h2,4-5,7,9-10,12,21H,3,6,8H2,1H3/b21-16+.
What are the key properties of 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-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-11-methyl-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 359.39 g/mol, XLogP of 1.60, 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-11-methyl-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 4509319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).