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

C18H22N6O — CID 78319926

IUPAC2-[[4-(10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile
SMILESN#CCNCC1CCC(N2CNC(=O)c3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H22N6O/c19-6-8-20-9-12-1-3-13(4-2-12)24-11-23-18(25)15-10-22-17-14(16(15)24)5-7-21-17/h5,7,10,12-13,20H,1-4,8-9,11H2,(H,21,22)(H,23,25)
InChIKeyQJSOTLCIRVDDGS-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.74
Rot. Bonds4

About 2-[[4-(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-(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 78319926) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[[4-(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-(10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile
PubChem CID78319926
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-[[4-(10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile
SMILESN#CCNCC1CCC(N2CNC(=O)c3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H22N6O/c19-6-8-20-9-12-1-3-13(4-2-12)24-11-23-18(25)15-10-22-17-14(16(15)24)5-7-21-17/h5,7,10,12-13,20H,1-4,8-9,11H2,(H,21,22)(H,23,25)
InChIKeyQJSOTLCIRVDDGS-UHFFFAOYSA-N
XLogP1.74
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(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-(10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile (CID 78319926) is 2-[[4-(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-(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-(10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile is N#CCNCC1CCC(N2CNC(=O)c3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-[[4-(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 QJSOTLCIRVDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c19-6-8-20-9-12-1-3-13(4-2-12)24-11-23-18(25)15-10-22-17-14(16(15)24)5-7-21-17/h5,7,10,12-13,20H,1-4,8-9,11H2,(H,21,22)(H,23,25).
What are the key properties of 2-[[4-(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-(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 338.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(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 78319926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).