2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile

C20H26N6O — CID 78319921

IUPAC2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile
SMILESCCN1CN(C2CCC(CNCC#N)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C20H26N6O/c1-2-25-13-26(15-5-3-14(4-6-15)11-22-10-8-21)18-16-7-9-23-19(16)24-12-17(18)20(25)27/h7,9,12,14-15,22H,2-6,10-11,13H2,1H3,(H,23,24)
InChIKeyPRFRRKFOUSHYLW-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.47
Rot. Bonds5

About 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile

2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile (PubChem CID 78319921) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile
PubChem CID78319921
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile
SMILESCCN1CN(C2CCC(CNCC#N)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C20H26N6O/c1-2-25-13-26(15-5-3-14(4-6-15)11-22-10-8-21)18-16-7-9-23-19(16)24-12-17(18)20(25)27/h7,9,12,14-15,22H,2-6,10-11,13H2,1H3,(H,23,24)
InChIKeyPRFRRKFOUSHYLW-UHFFFAOYSA-N
XLogP2.47
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile?
The IUPAC name of 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile (CID 78319921) is 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile.
What is the SMILES notation for 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile?
The canonical SMILES for 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile is CCN1CN(C2CCC(CNCC#N)CC2)c2c(cnc3[nH]ccc23)C1=O.
What is the InChIKey of 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile?
The InChIKey is PRFRRKFOUSHYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-2-25-13-26(15-5-3-14(4-6-15)11-22-10-8-21)18-16-7-9-23-19(16)24-12-17(18)20(25)27/h7,9,12,14-15,22H,2-6,10-11,13H2,1H3,(H,23,24).
What are the key properties of 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile?
2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile has a molecular weight of 366.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile is sourced from PubChem (CID 78319921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).