3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile

C20H25N5O2 — CID 78324306

IUPAC3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile
SMILESCN1CN(C2CCC(COCCC#N)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C20H25N5O2/c1-24-13-25(15-5-3-14(4-6-15)12-27-10-2-8-21)18-16-7-9-22-19(16)23-11-17(18)20(24)26/h7,9,11,14-15H,2-6,10,12-13H2,1H3,(H,22,23)
InChIKeyDUHPASXXJDZMJA-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.90
Rot. Bonds5

About 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile

3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile (PubChem CID 78324306) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile.

Molecular Properties

Compound Name3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile
PubChem CID78324306
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile
SMILESCN1CN(C2CCC(COCCC#N)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C20H25N5O2/c1-24-13-25(15-5-3-14(4-6-15)12-27-10-2-8-21)18-16-7-9-22-19(16)23-11-17(18)20(24)26/h7,9,11,14-15H,2-6,10,12-13H2,1H3,(H,22,23)
InChIKeyDUHPASXXJDZMJA-UHFFFAOYSA-N
XLogP2.90
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile?
The IUPAC name of 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile (CID 78324306) is 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile.
What is the SMILES notation for 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile?
The canonical SMILES for 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile is CN1CN(C2CCC(COCCC#N)CC2)c2c(cnc3[nH]ccc23)C1=O.
What is the InChIKey of 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile?
The InChIKey is DUHPASXXJDZMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-24-13-25(15-5-3-14(4-6-15)12-27-10-2-8-21)18-16-7-9-22-19(16)23-11-17(18)20(24)26/h7,9,11,14-15H,2-6,10,12-13H2,1H3,(H,22,23).
What are the key properties of 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile?
3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile has a molecular weight of 367.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile is sourced from PubChem (CID 78324306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).